| Year |
Citation |
Score |
| 2020 |
Lebouvier N, Pagniez F, Na YM, Shi D, Pinson P, Marchivie M, Guillon J, Hakki T, Bernhardt R, Yee SW, Simons C, Lézé MP, Hartmann RW, Mularoni A, Le Baut G, ... ... Abagyan R, et al. Synthesis, Optimization, Antifungal Activity, Selectivity, and CYP51 Binding of New 2-Aryl-3-azolyl-1-indolyl-propan-2-ols. Pharmaceuticals (Basel, Switzerland). 13. PMID 32784450 DOI: 10.3390/Ph13080186 |
0.32 |
|
| 2020 |
Gu J, Huang Y, Yan Z, He D, Zhang Y, Xu J, Li Y, Xie X, Xie J, Shi D, Abagyan R, Zhang J, Tan Q. Biomimetic Membrane-Structured Nanovesicles Carrying a Supramolecular Enzyme to Cure Lung Cancer. Acs Applied Materials & Interfaces. PMID 32544316 DOI: 10.1021/Acsami.0C06207 |
0.307 |
|
| 2020 |
Ngo T, Stephens BS, Gustavsson M, Holden LG, Abagyan R, Handel TM, Kufareva I. Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity. Plos Biology. 18: e3000656. PMID 32271748 DOI: 10.1371/Journal.Pbio.3000656 |
0.409 |
|
| 2020 |
Nicola G, Kufareva I, Ilatovskiy AV, Abagyan R. Druggable exosites of the human kino-pocketome. Journal of Computer-Aided Molecular Design. PMID 31925639 DOI: 10.1007/S10822-019-00276-Y |
0.379 |
|
| 2019 |
Kufareva I, Bestgen B, Brear P, Prudent R, Laudet B, Moucadel V, Ettaoussi M, Sautel CF, Krimm I, Engel M, Filhol O, Borgne ML, Lomberget T, Cochet C, Abagyan R. Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Scientific Reports. 9: 15893. PMID 31685885 DOI: 10.1038/S41598-019-52141-5 |
0.351 |
|
| 2019 |
Lam PC, Abagyan R, Totrov M. Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4. Journal of Computer-Aided Molecular Design. PMID 31598897 DOI: 10.1007/S10822-019-00225-9 |
0.414 |
|
| 2019 |
Shi D, Chahal KK, Oto P, Nothias LF, Debnath A, McKerrow JH, Podust LM, Abagyan R. Identification of four amoebicidal non-toxic compounds by a molecular docking screen of Naegleria fowleri sterol Δ8-Δ7-isomerase and phenotypic assays. Acs Infectious Diseases. PMID 31583882 DOI: 10.1021/Acsinfecdis.9B00227 |
0.303 |
|
| 2019 |
Bestgen B, Krimm I, Kufareva I, Kamal A, Seetoh WG, Abell C, Hartmann RW, Abagyan R, Cochet C, Le Borgne M, Engel M, Lomberget T. 2-Aminothiazole derivatives as selective allosteric modulators of the protein kinase CK2. Part 1: Identification of an allosteric binding site. Journal of Medicinal Chemistry. PMID 30689953 DOI: 10.1021/Acs.Jmedchem.8B01766 |
0.383 |
|
| 2019 |
Bestgen B, Kufareva I, Seetoh W, Abell C, Hartmann RW, Abagyan R, Le Borgne M, Filhol O, Cochet C, Lomberget T, Engel M. 2-Aminothiazole derivatives as selective allosteric modulators of the protein kinase CK2. Part 2: Structure-based optimization and investigation of effects specific to the allosteric mode of action. Journal of Medicinal Chemistry. PMID 30689946 DOI: 10.1021/Acs.Jmedchem.8B01765 |
0.398 |
|
| 2019 |
Chahal KK, Li J, Kufareva I, Durden D, Reya RW, Abagyan R, Chen CC. Dynamic Structural Modeling Revealed That Nilotinib Inhibits Smoothened Signaling Neurosurgery. 66. DOI: 10.1093/Neuros/Nyz310_806 |
0.375 |
|
| 2018 |
Desai AJ, Mechin I, Nagarajan K, Valant C, Wootten D, Lam PCH, Orry A, Abagyan R, Nair A, Sexton PM, Christopoulos A, Miller LJ. Molecular basis of action of a small molecule positive allosteric modulator (PAM)-agonist at the type 1 cholecystokinin holoreceptor. Molecular Pharmacology. PMID 30591538 DOI: 10.1124/Mol.118.114082 |
0.429 |
|
| 2018 |
Lam PC, Abagyan R, Totrov M. Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3. Journal of Computer-Aided Molecular Design. PMID 30094533 DOI: 10.1007/S10822-018-0139-5 |
0.378 |
|
| 2018 |
Svetlov D, Shi D, Twentyman J, Nedialkov Y, Rosen DA, Abagyan R, Artsimovitch I. In silico discovery of small molecules that inhibit RfaH recruitment to RNA polymerase. Molecular Microbiology. PMID 30069925 DOI: 10.1111/Mmi.14093 |
0.323 |
|
| 2018 |
Arnautova YA, Abagyan R, Totrov M. Protein-RNA docking using ICM. Journal of Chemical Theory and Computation. PMID 30016588 DOI: 10.1021/Acs.Jctc.8B00293 |
0.358 |
|
| 2018 |
Naz S, Farooq U, Ali S, Sarwar R, Khan S, Abagyan R. Identification of new Benzamide inhibitor against α-subunit of Tryptophan synthase from Mycobacterium tuberculosis through Structure based virtual screening, Anti-tuberculosis activity and Molecular dynamics simulations. Journal of Biomolecular Structure & Dynamics. 1-24. PMID 29502488 DOI: 10.1080/07391102.2018.1448303 |
0.339 |
|
| 2017 |
Chan JD, Cupit PM, Gunaratne GS, McCorvy JD, Yang Y, Stoltz K, Webb TR, Dosa PI, Roth BL, Abagyan R, Cunningham C, Marchant JS. The anthelmintic praziquantel is a human serotoninergic G-protein-coupled receptor ligand. Nature Communications. 8: 1910. PMID 29208933 DOI: 10.1038/S41467-017-02084-0 |
0.335 |
|
| 2017 |
Lam PC, Abagyan R, Totrov M. Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. Journal of Computer-Aided Molecular Design. PMID 28887659 DOI: 10.1007/S10822-017-0058-X |
0.46 |
|
| 2017 |
Zheng Y, Han GW, Abagyan R, Wu B, Stevens RC, Cherezov V, Kufareva I, Handel TM. Structure of CC Chemokine Receptor 5 with a Potent Chemokine Antagonist Reveals Mechanisms of Chemokine Recognition and Molecular Mimicry by HIV. Immunity. 46: 1005-1017.e5. PMID 28636951 DOI: 10.1016/J.Immuni.2017.05.002 |
0.332 |
|
| 2017 |
Shi D, Svetlov D, Abagyan R, Artsimovitch I. Flipping states: a few key residues decide the winning conformation of the only universally conserved transcription factor. Nucleic Acids Research. PMID 28605514 DOI: 10.1093/Nar/Gkx523 |
0.311 |
|
| 2017 |
Sun N, Lu YJ, Chan FY, Du RL, Zheng YY, Zhang K, So LY, Abagyan R, Zhuo C, Leung YC, Wong KY. A Thiazole Orange Derivative Targeting the Bacterial Protein FtsZ Shows Potent Antibacterial Activity. Frontiers in Microbiology. 8: 855. PMID 28553278 DOI: 10.3389/Fmicb.2017.00855 |
0.3 |
|
| 2017 |
Gustavsson M, Wang L, van Gils N, Stephens BS, Zhang P, Schall TJ, Yang S, Abagyan R, Chance MR, Kufareva I, Handel TM. Structural basis of ligand interaction with atypical chemokine receptor 3. Nature Communications. 8: 14135. PMID 28098154 DOI: 10.1038/Ncomms14135 |
0.44 |
|
| 2017 |
Warszycki D, Rueda M, Mordalski S, Kristiansen K, Satała G, Rataj K, Chilmonczyk Z, Sylte I, Abagyan R, Bojarski AJ. From Homology Models to a set of Predictive Binding Pockets - a 5-HT1A Receptor Case Study. Journal of Chemical Information and Modeling. PMID 28055203 DOI: 10.1021/Acs.Jcim.6B00263 |
0.453 |
|
| 2017 |
Zheng Y, Qin L, Han GW, Gustavsson M, Kawamura T, Abagyan R, Stevens RC, Cherezov, Kufareva I, Handel TM. Crystal Structure of CC Chemokine Receptor 5 (CCR5) in complex with high potency HIV entry inhibitor 5P7-CCL5 Immunity. DOI: 10.2210/Pdb5Uiw/Pdb |
0.313 |
|
| 2016 |
Ngo T, Ilatovskiy AV, Stewart AG, Coleman JL, McRobb FM, Riek RP, Graham RM, Abagyan R, Kufareva I, Smith NJ. Orphan receptor ligand discovery by pickpocketing pharmacological neighbors. Nature Chemical Biology. PMID 27992882 DOI: 10.1038/Nchembio.2266 |
0.438 |
|
| 2016 |
Zheng Y, Qin L, Zacarías NV, de Vries H, Han GW, Gustavsson M, Dabros M, Zhao C, Cherney RJ, Carter P, Stamos D, Abagyan R, Cherezov V, Stevens RC, IJzerman AP, et al. Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists. Nature. PMID 27926736 DOI: 10.1038/Nature20605 |
0.45 |
|
| 2016 |
Liu HC, Goldenberg A, Chen Y, Lun C, Wu W, Bush KT, Balac N, Rodriguez P, Abagyan R, Nigam SK. Analysis of Molecular Properties of Drugs Interacting with SLC22 Transporters OAT1, OAT3, OCT1, and OCT2: A Machine-Learning Approach. The Journal of Pharmacology and Experimental Therapeutics. PMID 27488918 DOI: 10.1124/Jpet.116.232660 |
0.329 |
|
| 2016 |
Pallara C, Rueda M, Abagyan R, Fernández-Recio J. Conformational Heterogeneity of Unbound Proteins Enhances Recognition in Protein-Protein Encounters. Journal of Chemical Theory and Computation. 12: 3236-49. PMID 27294484 DOI: 10.1021/Acs.Jctc.6B00204 |
0.791 |
|
| 2016 |
Leach K, Gregory KJ, Kufareva I, Khajehali E, Cook AE, Abagyan R, Conigrave AD, Sexton PM, Christopoulos A. Towards a structural understanding of allosteric drugs at the human calcium-sensing receptor. Cell Research. PMID 27002221 DOI: 10.1038/Cr.2016.36 |
0.399 |
|
| 2016 |
Parsonage D, Sheng F, Hirata K, Debnath A, McKerrow JH, Reed SL, Abagyan R, Poole LB, Podust LM. X-ray structures of thioredoxin and thioredoxin reductase from Entamoeba histolytica and prevailing hypothesis of the mechanism of Auranofin action. Journal of Structural Biology. PMID 26876147 DOI: 10.1016/J.Jsb.2016.02.015 |
0.335 |
|
| 2016 |
Ngo T, Kufareva I, Coleman JL, Graham RM, Abagyan R, Smith NJ. Identifying ligands at orphan GPCRs: current status using structure-based approaches. British Journal of Pharmacology. PMID 26837045 DOI: 10.1111/Bph.13452 |
0.432 |
|
| 2016 |
Dong M, Lam PC, Orry A, Sexton PM, Christopoulos A, Abagyan R, Miller LJ. Use of Cysteine Trapping to Map Spatial Approximations between Residues Contributing to the Helix N-capping Motif of Secretin and Distinct Residues within Each of the Extracellular Loops of Its Receptor. The Journal of Biological Chemistry. 291: 5172-84. PMID 26740626 DOI: 10.1074/Jbc.M115.706010 |
0.375 |
|
| 2015 |
Desai AJ, Lam PC, Orry A, Abagyan R, Christopoulos A, Sexton PM, Miller LJ. Molecular Mechanism of Action of Triazolobenzodiazepinone Agonists of the Type 1 Cholecystokinin Receptor. Possible Cooperativity across the Receptor Homodimeric Complex. Journal of Medicinal Chemistry. PMID 26654202 DOI: 10.1021/Acs.Jmedchem.5B01110 |
0.436 |
|
| 2015 |
Wu W, Bush KT, Liu HC, Zhu C, Abagyan R, Nigam SK. Shared Ligands between Organic Anion Transporters (Oat1 and Oat6) and Odorant Receptors. Drug Metabolism and Disposition: the Biological Fate of Chemicals. PMID 26358290 DOI: 10.1124/Dmd.115.065250 |
0.322 |
|
| 2015 |
Kufareva I, Handel TM, Abagyan R. Experiment-Guided Molecular Modeling of Protein-Protein Complexes Involving GPCRs. Methods in Molecular Biology (Clifton, N.J.). 1335: 295-311. PMID 26260608 DOI: 10.1007/978-1-4939-2914-6_19 |
0.424 |
|
| 2015 |
Zhao L, Chen XJ, Zhu J, Xi YB, Yang X, Hu LD, Ouyang H, Patel SH, Jin X, Lin D, Wu F, Flagg K, Cai H, Li G, Cao G, ... ... Abagyan R, et al. Lanosterol reverses protein aggregation in cataracts. Nature. PMID 26200341 DOI: 10.1038/Nature14650 |
0.322 |
|
| 2015 |
Arnautova YA, Abagyan R, Totrov M. All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins. Journal of Chemical Theory and Computation. 11: 2167-2186. PMID 25999804 DOI: 10.1021/Ct501138C |
0.358 |
|
| 2015 |
Husby J, Bottegoni G, Kufareva I, Abagyan R, Cavalli A. Structure-based predictions of activity cliffs. Journal of Chemical Information and Modeling. 55: 1062-76. PMID 25918827 DOI: 10.1021/Ci500742B |
0.383 |
|
| 2015 |
Lo IC, Gupta V, Midde KK, Taupin V, Lopez-Sanchez I, Kufareva I, Abagyan R, Randazzo PA, Farquhar MG, Ghosh P. Activation of Gαi at the Golgi by GIV/Girdin imposes finiteness in Arf1 signaling. Developmental Cell. 33: 189-203. PMID 25865347 DOI: 10.1016/J.Devcel.2015.02.009 |
0.332 |
|
| 2015 |
Qin L, Kufareva I, Holden LG, Wang C, Zheng Y, Zhao C, Fenalti G, Wu H, Han GW, Cherezov V, Abagyan R, Stevens RC, Handel TM. Structural biology. Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine. Science (New York, N.Y.). 347: 1117-22. PMID 25612609 DOI: 10.1126/Science.1261064 |
0.433 |
|
| 2015 |
Mayevu NM, Choe H, Abagyan R, Seong JY, Millar RP, Katz AA, Flanagan CA. Histidine(7.36(305)) in the conserved peptide receptor activation domain of the gonadotropin releasing hormone receptor couples peptide binding and receptor activation. Molecular and Cellular Endocrinology. 402: 95-106. PMID 25583361 DOI: 10.1016/J.Mce.2015.01.008 |
0.376 |
|
| 2015 |
Dong M, Vattelana AM, Lam PC, Orry AJ, Abagyan R, Christopoulos A, Sexton PM, Haines DR, Miller LJ. Development of a highly selective allosteric antagonist radioligand for the type 1 cholecystokinin receptor and elucidation of its molecular basis of binding. Molecular Pharmacology. 87: 130-40. PMID 25319540 DOI: 10.1124/Mol.114.095430 |
0.408 |
|
| 2015 |
Kufareva I, Abagyan R, Handel TM. Role of 3D structures in understanding, predicting, and designing molecular interactions in the chemokine receptor family Topics in Medicinal Chemistry. 14: 41-86. DOI: 10.1007/7355_2014_77 |
0.329 |
|
| 2014 |
Kufareva I, Stephens BS, Holden LG, Qin L, Zhao C, Kawamura T, Abagyan R, Handel TM. Stoichiometry and geometry of the CXC chemokine receptor 4 complex with CXC ligand 12: molecular modeling and experimental validation. Proceedings of the National Academy of Sciences of the United States of America. 111: E5363-72. PMID 25468967 DOI: 10.1073/Pnas.1417037111 |
0.42 |
|
| 2014 |
Chen YC, Totrov M, Abagyan R. Docking to multiple pockets or ligand fields for screening, activity prediction and scaffold hopping. Future Medicinal Chemistry. 6: 1741-55. PMID 25407367 DOI: 10.4155/Fmc.14.113 |
0.365 |
|
| 2014 |
Kufareva I, Lenoir M, Dancea F, Sridhar P, Raush E, Bissig C, Gruenberg J, Abagyan R, Overduin M. Discovery of novel membrane binding structures and functions. Biochemistry and Cell Biology = Biochimie Et Biologie Cellulaire. 92: 555-63. PMID 25394204 DOI: 10.1139/Bcb-2014-0074 |
0.341 |
|
| 2014 |
Lin C, Ear J, Midde K, Lopez-Sanchez I, Aznar N, Garcia-Marcos M, Kufareva I, Abagyan R, Ghosh P. Structural basis for activation of trimeric Gi proteins by multiple growth factor receptors via GIV/Girdin. Molecular Biology of the Cell. 25: 3654-71. PMID 25187647 DOI: 10.1091/Mbc.E14-05-0978 |
0.42 |
|
| 2014 |
Kufareva I, Katritch V, Stevens RC, Abagyan R. Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges. Structure (London, England : 1993). 22: 1120-39. PMID 25066135 DOI: 10.1016/J.Str.2014.06.012 |
0.654 |
|
| 2014 |
McRobb FM, Kufareva I, Abagyan R. In silico identification and pharmacological evaluation of novel endocrine disrupting chemicals that act via the ligand-binding domain of the estrogen receptor α. Toxicological Sciences : An Official Journal of the Society of Toxicology. 141: 188-97. PMID 24928891 DOI: 10.1093/Toxsci/Kfu114 |
0.408 |
|
| 2014 |
Wang Y, Chan FY, Sun N, Lui HK, So PK, Yan SC, Chan KF, Chiou J, Chen S, Abagyan R, Leung YC, Wong KY. Structure-based design, synthesis, and biological evaluation of isatin derivatives as potential glycosyltransferase inhibitors. Chemical Biology & Drug Design. 84: 685-96. PMID 24890564 DOI: 10.1111/Cbdd.12361 |
0.343 |
|
| 2014 |
Gabrielsen M, Kurczab R, Siwek A, Wolak M, Ravna AW, Kristiansen K, Kufareva I, Abagyan R, Nowak G, Chilmonczyk Z, Sylte I, Bojarski AJ. Identification of novel serotonin transporter compounds by virtual screening. Journal of Chemical Information and Modeling. 54: 933-43. PMID 24521202 DOI: 10.1021/Ci400742S |
0.327 |
|
| 2014 |
Kawamura T, Stephens B, Qin L, Yin X, Dores MR, Smith TH, Grimsey N, Abagyan R, Trejo J, Kufareva I, Fuster MM, Salanga CL, Handel TM. A general method for site specific fluorescent labeling of recombinant chemokines. Plos One. 9: e81454. PMID 24489642 DOI: 10.1371/Journal.Pone.0081454 |
0.333 |
|
| 2014 |
Acharya C, Kufareva I, Ilatovskiy AV, Abagyan R. PeptiSite: a structural database of peptide binding sites in 4D. Biochemical and Biophysical Research Communications. 445: 717-23. PMID 24406170 DOI: 10.1016/J.Bbrc.2013.12.132 |
0.353 |
|
| 2014 |
McRobb FM, Sahagún V, Kufareva I, Abagyan R. In silico analysis of the conservation of human toxicity and endocrine disruption targets in aquatic species. Environmental Science & Technology. 48: 1964-72. PMID 24392850 DOI: 10.1021/Es404568A |
0.358 |
|
| 2014 |
Kennedy DP, McRobb FM, Leonhardt SA, Purdy M, Figler H, Marshall MA, Chordia M, Figler R, Linden J, Abagyan R, Yeager M. The second extracellular loop of the adenosine A1 receptor mediates activity of allosteric enhancers. Molecular Pharmacology. 85: 301-9. PMID 24217444 DOI: 10.1124/Mol.113.088682 |
0.384 |
|
| 2013 |
Ilatovskiy AV, Abagyan R, Kufareva I. Quantum Mechanics Approaches to Drug Research in the Era of Structural Chemogenomics. International Journal of Quantum Chemistry. 113: 1669-1675. PMID 25414519 DOI: 10.1002/Qua.24400 |
0.406 |
|
| 2013 |
Rueda M, Orozco M, Totrov M, Abagyan R. BioSuper: a web tool for the superimposition of biomolecules and assemblies with rotational symmetry. Bmc Structural Biology. 13: 32. PMID 24330655 DOI: 10.1186/1472-6807-13-32 |
0.306 |
|
| 2013 |
Lindin I, Wuxiuer Y, Kufareva I, Abagyan R, Moens U, Sylte I, Ravna AW. Homology modeling and ligand docking of Mitogen-activated protein kinase-activated protein kinase 5 (MK5). Theoretical Biology & Medical Modelling. 10: 56. PMID 24034446 DOI: 10.1186/1742-4682-10-56 |
0.302 |
|
| 2013 |
Lane JR, Chubukov P, Liu W, Canals M, Cherezov V, Abagyan R, Stevens RC, Katritch V. Structure-based ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors. Molecular Pharmacology. 84: 794-807. PMID 24021214 DOI: 10.1124/Mol.113.088054 |
0.658 |
|
| 2013 |
Chan FY, Sun N, Neves MA, Lam PC, Chung WH, Wong LK, Chow HY, Ma DL, Chan PH, Leung YC, Chan TH, Abagyan R, Wong KY. Identification of a new class of FtsZ inhibitors by structure-based design and in vitro screening. Journal of Chemical Information and Modeling. 53: 2131-40. PMID 23848971 DOI: 10.1021/Ci400203F |
0.526 |
|
| 2013 |
Harikumar KG, Cawston EE, Lam PC, Patil A, Orry A, Henke BR, Abagyan R, Christopoulos A, Sexton PM, Miller LJ. Molecular basis for benzodiazepine agonist action at the type 1 cholecystokinin receptor. The Journal of Biological Chemistry. 288: 21082-95. PMID 23754289 DOI: 10.1074/Jbc.M113.480715 |
0.44 |
|
| 2013 |
Bissig C, Lenoir M, Velluz MC, Kufareva I, Abagyan R, Overduin M, Gruenberg J. Viral infection controlled by a calcium-dependent lipid-binding module in ALIX. Developmental Cell. 25: 364-73. PMID 23664863 DOI: 10.1016/J.Devcel.2013.04.003 |
0.309 |
|
| 2013 |
Kufareva I, Stephens B, Gilliland CT, Wu B, Fenalti G, Hamel D, Stevens RC, Abagyan R, Handel TM. A novel approach to quantify G-protein-coupled receptor dimerization equilibrium using bioluminescence resonance energy transfer. Methods in Molecular Biology (Clifton, N.J.). 1013: 93-127. PMID 23625495 DOI: 10.1007/978-1-62703-426-5_7 |
0.373 |
|
| 2013 |
Gabrielsen M, Wołosewicz K, Zawadzka A, Kossakowski J, Nowak G, Wolak M, Stachowicz K, Siwek A, Ravna AW, Kufareva I, Kozerski L, Bednarek E, Sitkowski J, Bocian W, Abagyan R, et al. Synthesis, antidepressant evaluation and docking studies of long-chain alkylnitroquipazines as serotonin transporter inhibitors. Chemical Biology & Drug Design. 81: 695-706. PMID 23574807 DOI: 10.1111/Cbdd.12116 |
0.346 |
|
| 2013 |
Katiyar S, Kufareva I, Behera R, Thomas SM, Ogata Y, Pollastri M, Abagyan R, Mensa-Wilmot K. Lapatinib-binding protein kinases in the African trypanosome: identification of cellular targets for kinase-directed chemical scaffolds. Plos One. 8: e56150. PMID 23437089 DOI: 10.1371/Journal.Pone.0056150 |
0.374 |
|
| 2013 |
Stevens RC, Cherezov V, Katritch V, Abagyan R, Kuhn P, Rosen H, Wüthrich K. The GPCR Network: a large-scale collaboration to determine human GPCR structure and function. Nature Reviews. Drug Discovery. 12: 25-34. PMID 23237917 DOI: 10.1038/Nrd3859 |
0.637 |
|
| 2013 |
Montaner S, Kufareva I, Abagyan R, Gutkind JS. Molecular mechanisms deployed by virally encoded G protein-coupled receptors in human diseases. Annual Review of Pharmacology and Toxicology. 53: 331-54. PMID 23092247 DOI: 10.1146/Annurev-Pharmtox-010510-100608 |
0.362 |
|
| 2012 |
Kufareva I, Chen YC, Ilatovskiy AV, Abagyan R. Compound activity prediction using models of binding pockets or ligand properties in 3D. Current Topics in Medicinal Chemistry. 12: 1869-82. PMID 23116466 DOI: 10.2174/156802612804547335 |
0.457 |
|
| 2012 |
Dong M, Xu X, Ball AM, Makhoul JA, Lam PC, Pinon DI, Orry A, Sexton PM, Abagyan R, Miller LJ. Mapping spatial approximations between the amino terminus of secretin and each of the extracellular loops of its receptor using cysteine trapping. Faseb Journal : Official Publication of the Federation of American Societies For Experimental Biology. 26: 5092-105. PMID 22964305 DOI: 10.1096/Fj.12-212399 |
0.346 |
|
| 2012 |
Wein AN, Williams BN, Liu S, Ermolinsky B, Provenzano D, Abagyan R, Orry A, Leppla SH, Peredelchuk M. Small molecule inhibitors of Bacillus anthracis protective antigen proteolytic activation and oligomerization Journal of Medicinal Chemistry. 55: 7998-8006. PMID 22954387 DOI: 10.1021/Jm300804E |
0.328 |
|
| 2012 |
Rueda M, Totrov M, Abagyan R. ALiBERO: evolving a team of complementary pocket conformations rather than a single leader. Journal of Chemical Information and Modeling. 52: 2705-14. PMID 22947092 DOI: 10.1021/Ci3001088 |
0.436 |
|
| 2012 |
Leung CH, Zhong HJ, Yang H, Cheng Z, Chan DS, Ma VP, Abagyan R, Wong CY, Ma DL. A metal-based inhibitor of tumor necrosis factor-α. Angewandte Chemie (International Ed. in English). 51: 9010-4. PMID 22807261 DOI: 10.1002/Anie.201202937 |
0.51 |
|
| 2012 |
Neves MA, Totrov M, Abagyan R. Docking and scoring with ICM: the benchmarking results and strategies for improvement. Journal of Computer-Aided Molecular Design. 26: 675-86. PMID 22569591 DOI: 10.1007/S10822-012-9547-0 |
0.401 |
|
| 2012 |
Chan FY, Neves MA, Sun N, Tsang MW, Leung YC, Chan TH, Abagyan R, Wong KY. Validation of the AmpC β-lactamase binding site and identification of inhibitors with novel scaffolds. Journal of Chemical Information and Modeling. 52: 1367-75. PMID 22559726 DOI: 10.1021/Ci300068M |
0.355 |
|
| 2012 |
Neves MA, Yeager M, Abagyan R. Unusual arginine formations in protein function and assembly: rings, strings, and stacks. The Journal of Physical Chemistry. B. 116: 7006-13. PMID 22497303 DOI: 10.1021/Jp3009699 |
0.342 |
|
| 2012 |
Tosh DK, Phan K, Gao ZG, Gakh AA, Xu F, Deflorian F, Abagyan R, Stevens RC, Jacobson KA, Katritch V. Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening. Journal of Medicinal Chemistry. 55: 4297-308. PMID 22486652 DOI: 10.1021/Jm300095S |
0.652 |
|
| 2012 |
Cawston EE, Lam PC, Harikumar KG, Dong M, Ball AM, Augustine ML, Akgün E, Portoghese PS, Orry A, Abagyan R, Sexton PM, Miller LJ. Molecular basis for binding and subtype selectivity of 1,4-benzodiazepine antagonist ligands of the cholecystokinin receptor. The Journal of Biological Chemistry. 287: 18618-35. PMID 22467877 DOI: 10.1074/Jbc.M111.335646 |
0.444 |
|
| 2012 |
Sager G, Ørvoll EØ, Lysaa RA, Kufareva I, Abagyan R, Ravna AW. Novel cGMP efflux inhibitors identified by virtual ligand screening (VLS) and confirmed by experimental studies. Journal of Medicinal Chemistry. 55: 3049-57. PMID 22380603 DOI: 10.1021/Jm2014666 |
0.347 |
|
| 2012 |
Orry AJ, Abagyan R. Preparation and refinement of model protein-ligand complexes. Methods in Molecular Biology (Clifton, N.J.). 857: 351-73. PMID 22323230 DOI: 10.1007/978-1-61779-588-6_16 |
0.446 |
|
| 2012 |
Kufareva I, Abagyan R. Methods of protein structure comparison. Methods in Molecular Biology (Clifton, N.J.). 857: 231-57. PMID 22323224 DOI: 10.1007/978-1-61779-588-6_10 |
0.349 |
|
| 2012 |
Katritch V, Rueda M, Abagyan R. Ligand-guided receptor optimization. Methods in Molecular Biology (Clifton, N.J.). 857: 189-205. PMID 22323222 DOI: 10.1007/978-1-61779-588-6_8 |
0.65 |
|
| 2012 |
Jarończyk M, Wołosewicz K, Gabrielsen M, Nowak G, Kufareva I, Mazurek AP, Ravna AW, Abagyan R, Bojarski AJ, Sylte I, Chilmonczyk Z. Synthesis, in vitro binding studies and docking of long-chain arylpiperazine nitroquipazine analogues, as potential serotonin transporter inhibitors. European Journal of Medicinal Chemistry. 49: 200-10. PMID 22309909 DOI: 10.1016/J.Ejmech.2012.01.012 |
0.389 |
|
| 2012 |
Abagyan R. Computational chemistry in 25 years. Journal of Computer-Aided Molecular Design. 26: 9-10. PMID 22160588 DOI: 10.1007/S10822-011-9516-Z |
0.31 |
|
| 2012 |
Kufareva I, Ilatovskiy AV, Abagyan R. Pocketome: an encyclopedia of small-molecule binding sites in 4D. Nucleic Acids Research. 40: D535-40. PMID 22080553 DOI: 10.1093/Nar/Gkr825 |
0.432 |
|
| 2012 |
Gabrielsen M, Kurczab R, Ravna AW, Kufareva I, Abagyan R, Chilmonczyk Z, Bojarski AJ, Sylte I. Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol. European Journal of Medicinal Chemistry. 47: 24-37. PMID 22071255 DOI: 10.1016/J.Ejmech.2011.09.056 |
0.41 |
|
| 2012 |
Weyand S, Shimamura T, Shiroshi M, Tsujimoto H, Winter G, Katritch V, Abagyan R, Cherezov V, Liu W, Han GW, Kobayashi T, Stevens RC, Iwata S. The structure of the human histamine H1 receptor Acta Crystallographica Section a Foundations of Crystallography. 68: s29-s29. DOI: 10.1107/S0108767312099448 |
0.593 |
|
| 2012 |
Dong M, Xu X, Ball A, Makhoul JA, Lam PP, Pinon DI, Sexton PM, Abagyan R, Miller LJ. Mapping Interactions Between the Amino-Terminal Region of Secretin and its Receptor using Disulfide-Trapping Biophysical Journal. 102: 515a. DOI: 10.1016/J.Bpj.2011.11.2820 |
0.363 |
|
| 2011 |
Lin C, Ear J, Pavlova Y, Mittal Y, Kufareva I, Ghassemian M, Abagyan R, Garcia-Marcos M, Ghosh P. Tyrosine phosphorylation of the Gα-interacting protein GIV promotes activation of phosphoinositide 3-kinase during cell migration. Science Signaling. 4: ra64. PMID 21954290 DOI: 10.1126/Scisignal.2002049 |
0.356 |
|
| 2011 |
Bordner AJ, Zorman B, Abagyan R. Efficient molecular mechanics simulations of the folding, orientation, and assembly of peptides in lipid bilayers using an implicit atomic solvation model. Journal of Computer-Aided Molecular Design. 25: 895-911. PMID 21904908 DOI: 10.1007/S10822-011-9470-9 |
0.347 |
|
| 2011 |
Katritch V, Abagyan R. GPCR agonist binding revealed by modeling and crystallography. Trends in Pharmacological Sciences. 32: 637-43. PMID 21903279 DOI: 10.1016/J.Tips.2011.08.001 |
0.678 |
|
| 2011 |
Kufareva I, Rueda M, Katritch V, Stevens RC, Abagyan R. Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment. Structure (London, England : 1993). 19: 1108-26. PMID 21827947 DOI: 10.1016/J.Str.2011.05.012 |
0.659 |
|
| 2011 |
Teplova M, Malinina L, Darnell JC, Song J, Lu M, Abagyan R, Musunuru K, Teplov A, Burley SK, Darnell RB, Patel DJ. Protein-RNA and protein-protein recognition by dual KH1/2 domains of the neuronal splicing factor Nova-1. Structure (London, England : 1993). 19: 930-44. PMID 21742260 DOI: 10.1016/J.Str.2011.05.002 |
0.342 |
|
| 2011 |
Shimamura T, Shiroishi M, Weyand S, Tsujimoto H, Winter G, Katritch V, Abagyan R, Cherezov V, Liu W, Han GW, Kobayashi T, Stevens RC, Iwata S. Structure of the human histamine H1 receptor complex with doxepin. Nature. 475: 65-70. PMID 21697825 DOI: 10.1038/Nature10236 |
0.623 |
|
| 2011 |
Bottegoni G, Rocchia W, Rueda M, Abagyan R, Cavalli A. Systematic exploitation of multiple receptor conformations for virtual ligand screening. Plos One. 6: e18845. PMID 21625529 DOI: 10.1371/Journal.Pone.0018845 |
0.421 |
|
| 2011 |
Dong M, Lam PC, Pinon DI, Hosohata K, Orry A, Sexton PM, Abagyan R, Miller LJ. Molecular basis of secretin docking to its intact receptor using multiple photolabile probes distributed throughout the pharmacophore. The Journal of Biological Chemistry. 286: 23888-99. PMID 21566140 DOI: 10.1074/Jbc.M111.245969 |
0.409 |
|
| 2011 |
Lee WH, Yue WW, Raush E, Totrov M, Abagyan R, Oppermann U, Marsden BD. Interactive JIMD articles using the iSee concept: turning a new page on structural biology data. Journal of Inherited Metabolic Disease. 34: 565-7. PMID 21509537 DOI: 10.1007/S10545-011-9334-4 |
0.376 |
|
| 2011 |
Miller LJ, Chen Q, Lam PC, Pinon DI, Sexton PM, Abagyan R, Dong M. Refinement of glucagon-like peptide 1 docking to its intact receptor using mid-region photolabile probes and molecular modeling. The Journal of Biological Chemistry. 286: 15895-907. PMID 21454562 DOI: 10.1074/Jbc.M110.217901 |
0.398 |
|
| 2011 |
Leung CH, Chan DS, Yang H, Abagyan R, Lee SM, Zhu GY, Fong WF, Ma DL. A natural product-like inhibitor of NEDD8-activating enzyme. Chemical Communications (Cambridge, England). 47: 2511-3. PMID 21240405 DOI: 10.1039/C0Cc04927A |
0.478 |
|
| 2011 |
Katritch V, Kufareva I, Abagyan R. Structure based prediction of subtype-selectivity for adenosine receptor antagonists. Neuropharmacology. 60: 108-15. PMID 20637786 DOI: 10.1016/J.Neuropharm.2010.07.009 |
0.66 |
|
| 2011 |
Iwata S, Shimamura T, Shiroishi M, Weyand S, Tsujimoto H, Winter G, Katritch V, Abagyan R, Cherezov V, Liu W, Han GW, Kobayashi T, Stevens RC. Molecular basis of antihistamine specificity against human histamine H1 receptor Acta Crystallographica Section a Foundations of Crystallography. 67: C17-C17. DOI: 10.1107/S0108767311099648 |
0.584 |
|
| 2011 |
Shimamura T, Shiroishi M, Weyand S, Tsujimoto H, Winter G, Katritch V, Abagyan R, Cherezov V, Liu W, Han GW, Kobayashi T, Stevens RC, Iwata S. Structure of the human histamine H1 receptor with doxepin Acta Crystallographica Section a Foundations of Crystallography. 67: C185-C186. DOI: 10.1107/S0108767311095377 |
0.593 |
|
| 2010 |
Wu B, Chien EY, Mol CD, Fenalti G, Liu W, Katritch V, Abagyan R, Brooun A, Wells P, Bi FC, Hamel DJ, Kuhn P, Handel TM, Cherezov V, Stevens RC. Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science (New York, N.Y.). 330: 1066-71. PMID 20929726 DOI: 10.1126/Science.1194396 |
0.643 |
|
| 2010 |
Rueda M, Katritch V, Raush E, Abagyan R. SimiCon: a web tool for protein-ligand model comparison through calculation of equivalent atomic contacts. Bioinformatics (Oxford, England). 26: 2784-5. PMID 20871105 DOI: 10.1093/Bioinformatics/Btq504 |
0.611 |
|
| 2010 |
Wacker D, Fenalti G, Brown MA, Katritch V, Abagyan R, Cherezov V, Stevens RC. Conserved binding mode of human beta2 adrenergic receptor inverse agonists and antagonist revealed by X-ray crystallography. Journal of the American Chemical Society. 132: 11443-5. PMID 20669948 DOI: 10.1021/Ja105108Q |
0.641 |
|
| 2010 |
Odell LR, Howan D, Gordon CP, Robertson MJ, Chau N, Mariana A, Whiting AE, Abagyan R, Daniel JA, Gorgani NN, Robinson PJ, McCluskey A. The pthaladyns: GTP competitive inhibitors of dynamin I and II GTPase derived from virtual screening. Journal of Medicinal Chemistry. 53: 5267-80. PMID 20575553 DOI: 10.1021/Jm100442U |
0.313 |
|
| 2010 |
Bowers EM, Yan G, Mukherjee C, Orry A, Wang L, Holbert MA, Crump NT, Hazzalin CA, Liszczak G, Yuan H, Larocca C, Saldanha SA, Abagyan R, Sun Y, Meyers DJ, et al. Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor. Chemistry & Biology. 17: 471-82. PMID 20534345 DOI: 10.1016/J.Chembiol.2010.03.006 |
0.305 |
|
| 2010 |
Park SJ, Kufareva I, Abagyan R. Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles. Journal of Computer-Aided Molecular Design. 24: 459-71. PMID 20455005 DOI: 10.1007/S10822-010-9362-4 |
0.437 |
|
| 2010 |
Cheltsov AV, Aoyagi M, Aleshin A, Yu EC, Gilliland T, Zhai D, Bobkov AA, Reed JC, Liddington RC, Abagyan R. Vaccinia virus virulence factor N1L is a novel promising target for antiviral therapeutic intervention. Journal of Medicinal Chemistry. 53: 3899-906. PMID 20441222 DOI: 10.1021/Jm901446N |
0.348 |
|
| 2010 |
Chan DS, Lee HM, Yang F, Che CM, Wong CC, Abagyan R, Leung CH, Ma DL. Structure-based discovery of natural-product-like TNF-α inhibitors. Angewandte Chemie (International Ed. in English). 49: 2860-4. PMID 20235259 DOI: 10.1002/Anie.200907360 |
0.561 |
|
| 2010 |
Grigoryan AV, Kufareva I, Totrov M, Abagyan RA. Spatial chemical distance based on atomic property fields. Journal of Computer-Aided Molecular Design. 24: 173-82. PMID 20229197 DOI: 10.1007/S10822-009-9316-X |
0.371 |
|
| 2010 |
Dong M, Lam PC, Pinon DI, Orry A, Sexton PM, Abagyan R, Miller LJ. Secretin occupies a single protomer of the homodimeric secretin receptor complex: insights from photoaffinity labeling studies using dual sites of covalent attachment. The Journal of Biological Chemistry. 285: 9919-31. PMID 20100828 DOI: 10.1074/Jbc.M109.089730 |
0.381 |
|
| 2010 |
Katritch V, Jaakola VP, Lane JR, Lin J, Ijzerman AP, Yeager M, Kufareva I, Stevens RC, Abagyan R. Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. Journal of Medicinal Chemistry. 53: 1799-809. PMID 20095623 DOI: 10.1021/Jm901647P |
0.641 |
|
| 2010 |
Katritch V, Rueda M, Lam PC, Yeager M, Abagyan R. GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex. Proteins. 78: 197-211. PMID 20063437 DOI: 10.1002/Prot.22507 |
0.672 |
|
| 2010 |
Rueda M, Bottegoni G, Abagyan R. Recipes for the selection of experimental protein conformations for virtual screening. Journal of Chemical Information and Modeling. 50: 186-193. PMID 20000587 DOI: 10.1021/Ci9003943 |
0.405 |
|
| 2010 |
Chow KH, Sun RW, Lam JB, Li CK, Xu A, Ma DL, Abagyan R, Wang Y, Che CM. A gold(III) porphyrin complex with antitumor properties targets the Wnt/beta-catenin pathway. Cancer Research. 70: 329-37. PMID 19996284 DOI: 10.1158/0008-5472.Can-09-3324 |
0.555 |
|
| 2010 |
Reynolds KA, Katritch V, Abagyan R. Structure and Modeling of GPCRs: Implications for Drug Discovery Gpcr Molecular Pharmacology and Drug Targeting: Shifting Paradigms and New Directions. 385-433. DOI: 10.1002/9780470627327.ch15 |
0.55 |
|
| 2009 |
Wu P, Ma DL, Leung CH, Yan SC, Zhu N, Abagyan R, Che CM. Stabilization of G-quadruplex DNA with platinum(II) Schiff base complexes: luminescent probe and down-regulation of c-myc oncogene expression. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13008-21. PMID 19876976 DOI: 10.1002/Chem.200901943 |
0.58 |
|
| 2009 |
Lee WH, Atienza-Herrero J, Abagyan R, Marsden BD. SGC--structural biology and human health: a new approach to publishing structural biology results. Plos One. 4: e7675. PMID 19847312 DOI: 10.1371/Journal.Pone.0007675 |
0.417 |
|
| 2009 |
Raush E, Totrov M, Marsden BD, Abagyan R. A New Method for Publishing Three-Dimensional Content Plos One. 4. PMID 19841676 DOI: 10.1371/Journal.Pone.0007394 |
0.31 |
|
| 2009 |
Abagyan R, Kufareva I. The flexible pocketome engine for structural chemogenomics. Methods of Molecular Biology. 575: 249-279. PMID 19727619 DOI: 10.1007/978-1-60761-274-2_11 |
0.398 |
|
| 2009 |
Bisson WH, Koch DC, O'Donnell EF, Khalil SM, Kerkvliet NI, Tanguay RL, Abagyan R, Kolluri SK. Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands. Journal of Medicinal Chemistry. 52: 5635-41. PMID 19719119 DOI: 10.1021/Jm900199U |
0.402 |
|
| 2009 |
Garzon JI, Lopéz-Blanco JR, Pons C, Kovacs J, Abagyan R, Fernandez-Recio J, Chacon P. FRODOCK: a new approach for fast rotational protein-protein docking. Bioinformatics (Oxford, England). 25: 2544-51. PMID 19620099 DOI: 10.1093/Bioinformatics/Btp447 |
0.767 |
|
| 2009 |
Simms J, Hall NE, Lam PH, Miller LJ, Christopoulos A, Abagyan R, Sexton PM. Homology modeling of GPCRs. Methods in Molecular Biology (Clifton, N.J.). 552: 97-113. PMID 19513644 DOI: 10.1007/978-1-60327-317-6_7 |
0.392 |
|
| 2009 |
Dong M, Lam PC, Pinon DI, Abagyan R, Miller LJ. Elucidation of the molecular basis of cholecystokinin Peptide docking to its receptor using site-specific intrinsic photoaffinity labeling and molecular modeling. Biochemistry. 48: 5303-12. PMID 19441839 DOI: 10.1021/Bi9004705 |
0.419 |
|
| 2009 |
Rueda M, Bottegoni G, Abagyan R. Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes Journal of Chemical Information and Modeling. 49: 716-725. PMID 19434904 DOI: 10.1021/Ci8003732 |
0.429 |
|
| 2009 |
Gao F, Harikumar KG, Dong M, Lam PC, Sexton PM, Christopoulos A, Bordner A, Abagyan R, Miller LJ. Functional importance of a structurally distinct homodimeric complex of the family B G protein-coupled secretin receptor. Molecular Pharmacology. 76: 264-74. PMID 19429716 DOI: 10.1124/Mol.109.055756 |
0.411 |
|
| 2009 |
Katritch V, Reynolds KA, Cherezov V, Hanson MA, Roth CB, Yeager M, Abagyan R. Analysis of full and partial agonists binding to beta2-adrenergic receptor suggests a role of transmembrane helix V in agonist-specific conformational changes. Journal of Molecular Recognition : Jmr. 22: 307-18. PMID 19353579 DOI: 10.1002/Jmr.949 |
0.649 |
|
| 2009 |
Wu YW, Goody RS, Abagyan R, Alexandrov K. Structure of the disordered C terminus of Rab7 GTPase induced by binding to the Rab geranylgeranyl transferase catalytic complex reveals the mechanism of Rab prenylation. The Journal of Biological Chemistry. 284: 13185-92. PMID 19240028 DOI: 10.1074/Jbc.M900579200 |
0.41 |
|
| 2009 |
Nicola G, Abagyan R. Structure‐Based Approaches to Antibiotic Drug Discovery Current Protocols in Microbiology. 12. PMID 19235149 DOI: 10.1002/9780471729259.Mc1702S12 |
0.364 |
|
| 2009 |
Reynolds KA, Katritch V, Abagyan R. Identifying conformational changes of the beta(2) adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators. Journal of Computer-Aided Molecular Design. 23: 273-88. PMID 19148767 DOI: 10.1007/S10822-008-9257-9 |
0.644 |
|
| 2009 |
Bottegoni G, Kufareva I, Totrov M, Abagyan R. Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking. Journal of Medicinal Chemistry. 52: 397-406. PMID 19090659 DOI: 10.1021/Jm8009958 |
0.43 |
|
| 2009 |
Fernández-Recio J, Totrov M, Abagyan R. Soft protein-protein docking in internal coordinates. Protein Science. 11: 280-291. PMID 11790838 DOI: 10.1110/Ps.19202 |
0.671 |
|
| 2008 |
Kufareva I, Abagyan R. Type-II kinase inhibitor docking, screening, and profiling using modified structures of active kinase states. Journal of Medicinal Chemistry. 51: 7921-7932. PMID 19053777 DOI: 10.1021/Jm8010299 |
0.333 |
|
| 2008 |
Bisson WH, Abagyan R, Cavasotto CN. Molecular basis of agonicity and antagonicity in the androgen receptor studied by molecular dynamics simulations. Journal of Molecular Graphics & Modelling. 27: 452-458. PMID 18805032 DOI: 10.1016/J.Jmgm.2008.08.001 |
0.381 |
|
| 2008 |
Kovacs JA, Yeager M, Abagyan R. Damped-dynamics flexible fitting. Biophysical Journal. 95: 3192-207. PMID 18586844 DOI: 10.1529/Biophysj.108.132357 |
0.344 |
|
| 2008 |
Dong M, Lam PC, Pinon DI, Sexton PM, Abagyan R, Miller LJ. Spatial approximation between secretin residue five and the third extracellular loop of its receptor provides new insight into the molecular basis of natural agonist binding. Molecular Pharmacology. 74: 413-22. PMID 18467541 DOI: 10.1124/Mol.108.047209 |
0.417 |
|
| 2008 |
Ma DL, Lai TS, Chan FY, Chung WH, Abagyan R, Leung YC, Wong KY. Discovery of a drug-like G-quadruplex binding ligand by high-throughput docking. Chemmedchem. 3: 881-4. PMID 18383062 DOI: 10.1002/Cmdc.200700342 |
0.548 |
|
| 2008 |
Nicola G, Smith CA, Abagyan R. New method for the assessment of all drug-like pockets across a structural genome. Journal of Computational Biology : a Journal of Computational Molecular Cell Biology. 15: 231-40. PMID 18333758 DOI: 10.1089/Cmb.2007.0178 |
0.371 |
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| 2008 |
Totrov M, Abagyan R. Flexible ligand docking to multiple receptor conformations: a practical alternative. Current Opinion in Structural Biology. 18: 178-184. PMID 18302984 DOI: 10.1016/J.Sbi.2008.01.004 |
0.454 |
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| 2008 |
Lee HS, Choi J, Kufareva I, Abagyan R, Filikov A, Yang Y, Yoon S. Optimization of high throughput virtual screening by combining shape-matching and docking methods. Journal of Chemical Information and Modeling. 48: 489-97. PMID 18302357 DOI: 10.1021/Ci700376C |
0.433 |
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| 2008 |
Bottegoni G, Kufareva I, Totrov M, Abagyan R. A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE). Journal of Computer-Aided Molecular Design. 22: 311-325. PMID 18273556 DOI: 10.1007/S10822-008-9188-5 |
0.435 |
|
| 2008 |
Medina M, Abagyan R, Gómez-Moreno C, Fernandez-Recio J. Docking analysis of transient complexes: interaction of ferredoxin-NADP+ reductase with ferredoxin and flavodoxin. Proteins. 72: 848-62. PMID 18260112 DOI: 10.1002/Prot.21979 |
0.783 |
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| 2008 |
Cavasotto CN, Orry AJ, Murgolo NJ, Czarniecki MF, Kocsi SA, Hawes BE, O'Neill KA, Hine H, Burton MS, Voigt JH, Abagyan RA, Bayne ML, Monsma FJ. Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening. Journal of Medicinal Chemistry. 51: 581-8. PMID 18198821 DOI: 10.1021/jm070759m |
0.315 |
|
| 2008 |
Rashin AA, Rashin BH, Rashin A, Abagyan R. Evaluating the energetics of empty cavities and internal mutations in proteins. Protein Science. 6: 2143-2158. PMID 9336837 DOI: 10.1002/Pro.5560061009 |
0.312 |
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| 2008 |
Bottegoni G, Kufareva I, Totrov M, Abagyan R. A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE) The Faseb Journal. 22: 333-333. DOI: 10.1096/Fasebj.22.2_Supplement.333 |
0.378 |
|
| 2007 |
Katritch V, Byrd CM, Tseitin V, Dai D, Raush E, Totrov M, Abagyan R, Jordan R, Hruby DE. Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches. Journal of Computer-Aided Molecular Design. 21: 549-58. PMID 17960327 DOI: 10.1007/S10822-007-9138-7 |
0.602 |
|
| 2007 |
Szewczuk LM, Saldanha SA, Ganguly S, Bowers EM, Javoroncov M, Karanam B, Culhane JC, Holbert MA, Klein DC, Abagyan R, Cole PA. De novo discovery of serotonin N-acetyltransferase inhibitors. Journal of Medicinal Chemistry. 50: 5330-8. PMID 17924613 DOI: 10.1021/Jm0706463 |
0.34 |
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| 2007 |
Mallya M, Phillips RL, Saldanha SA, Gooptu B, Brown SC, Termine DJ, Shirvani AM, Wu Y, Sifers RN, Abagyan R, Lomas DA. Small molecules block the polymerization of Z alpha1-antitrypsin and increase the clearance of intracellular aggregates. Journal of Medicinal Chemistry. 50: 5357-63. PMID 17918823 DOI: 10.1021/Jm070687Z |
0.305 |
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| 2007 |
Chrencik JE, Brooun A, Recht MI, Nicola G, Davis LK, Abagyan R, Widmer H, Pasquale EB, Kuhn P. Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition. The Journal of Biological Chemistry. 282: 36505-13. PMID 17897949 DOI: 10.1074/Jbc.M706340200 |
0.413 |
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| 2007 |
Harikumar KG, Lam PC, Dong M, Sexton PM, Abagyan R, Miller LJ. Fluorescence resonance energy transfer analysis of secretin docking to its receptor: mapping distances between residues distributed throughout the ligand pharmacophore and distinct receptor residues. The Journal of Biological Chemistry. 282: 32834-43. PMID 17827151 DOI: 10.1074/Jbc.M704563200 |
0.411 |
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| 2007 |
Bisson WH, Cheltsov AV, Bruey-Sedano N, Lin B, Chen J, Goldberger N, May LT, Christopoulos A, Dalton JT, Sexton PM, Zhang XK, Abagyan R. Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs. Proceedings of the National Academy of Sciences of the United States of America. 104: 11927-32. PMID 17606915 DOI: 10.1073/Pnas.0609752104 |
0.362 |
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| 2007 |
Nicola G, Smith CA, Lucumi E, Kuo MR, Karagyozov L, Fidock DA, Sacchettini JC, Abagyan R. Discovery of novel inhibitors targeting enoyl-acyl carrier protein reductase in Plasmodium falciparum by structure-based virtual screening. Biochemical and Biophysical Research Communications. 358: 686-91. PMID 17509532 DOI: 10.1016/J.Bbrc.2007.04.113 |
0.368 |
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| 2007 |
Kovacs JA, Yeager M, Abagyan R. Computational prediction of atomic structures of helical membrane proteins aided by EM maps. Biophysical Journal. 93: 1950-9. PMID 17496035 DOI: 10.1529/Biophysj.106.102137 |
0.34 |
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| 2007 |
Dong M, Lam PC, Gao F, Hosohata K, Pinon DI, Sexton PM, Abagyan R, Miller LJ. Molecular approximations between residues 21 and 23 of secretin and its receptor: development of a model for peptide docking with the amino terminus of the secretin receptor. Molecular Pharmacology. 72: 280-90. PMID 17475809 DOI: 10.1124/Mol.107.035402 |
0.419 |
|
| 2007 |
Dong M, Ding XQ, Thomas SE, Gao F, Lam PC, Abagyan R, Miller LJ. Role of lysine187 within the second extracellular loop of the type A cholecystokinin receptor in agonist-induced activation. Use of complementary charge-reversal mutagenesis to define a functionally important interdomain interaction. Biochemistry. 46: 4522-31. PMID 17381074 DOI: 10.1021/Bi0622468 |
0.429 |
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| 2007 |
Kufareva I, Budagyan L, Raush E, Totrov M, Abagyan R. PIER: Protein Interface Recognition for Structural Proteomics Proteins. 67: 400-417. PMID 17299750 DOI: 10.1002/Prot.21233 |
0.405 |
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| 2007 |
Garzón JI, Kovacs J, Abagyan R, Chacón P. DFprot: a webtool for predicting local chain deformability. Bioinformatics (Oxford, England). 23: 901-2. PMID 17277334 DOI: 10.1093/Bioinformatics/Btm014 |
0.332 |
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| 2007 |
Huang Y, Qiao F, Abagyan R, Hazard S, Davies C, Tomlinson S. Defining the CD59–C9 binding interaction Molecular Immunology. 44: 187. DOI: 10.1016/J.Molimm.2006.07.095 |
0.313 |
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| 2006 |
Saldanha SA, Kaler G, Cottam HB, Abagyan R, Taylor SS. Assay principle for modulators of protein-protein interactions and its application to non-ATP-competitive ligands targeting protein kinase A. Analytical Chemistry. 78: 8265-72. PMID 17165815 DOI: 10.1021/Ac061104G |
0.425 |
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| 2006 |
Malinina L, Malakhova ML, Kanack AT, Lu M, Abagyan R, Brown RE, Patel DJ. The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure. Plos Biology. 4: e362. PMID 17105344 DOI: 10.1371/Journal.Pbio.0040362 |
0.415 |
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| 2006 |
Bordner AJ, Abagyan R. Ab initio prediction of peptide‐MHC binding geometry for diverse class I MHC allotypes Proteins. 63: 512-526. PMID 16470819 DOI: 10.1002/Prot.20831 |
0.361 |
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| 2006 |
Abagyan R, Lee WH, Raush E, Budagyan L, Totrov M, Sundstrom M, Marsden BD. Disseminating structural genomics data to the public: from a data dump to an animated story. Trends in Biochemical Sciences. 31: 76-8. PMID 16406633 DOI: 10.1016/J.Tibs.2005.12.006 |
0.311 |
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| 2006 |
An J, Totrov M, Abagyan R. Comprehensive identification of "druggable" protein ligand binding sites. Genome Informatics. International Conference On Genome Informatics. 15: 31-41. PMID 15706489 |
0.311 |
|
| 2005 |
Cardozo T, Abagyan R. Druggability of SCF ubiquitin ligase-protein interfaces. Methods in Enzymology. 399: 634-53. PMID 16338386 DOI: 10.1016/S0076-6879(05)99042-3 |
0.407 |
|
| 2005 |
Tetko IV, Abagyan R, Oprea TI. Surrogate data--a secure way to share corporate data. Journal of Computer-Aided Molecular Design. 19: 749-64. PMID 16267691 DOI: 10.1007/S10822-005-9013-3 |
0.321 |
|
| 2005 |
Cavasotto CN, Kovacs JA, Abagyan RA. Representing receptor flexibility in ligand docking through relevant normal modes. Journal of the American Chemical Society. 127: 9632-40. PMID 15984891 DOI: 10.1021/ja042260c |
0.335 |
|
| 2005 |
Fernández-Recio J, Abagyan R, Totrov M. Improving CAPRI predictions: Optimized desolvation for rigid-body docking Proteins. 60: 308-313. PMID 15981266 DOI: 10.1002/Prot.20575 |
0.623 |
|
| 2005 |
Bordner AJ, Abagyan R. Statistical analysis and prediction of protein–protein interfaces Proteins. 60: 353-366. PMID 15906321 DOI: 10.1002/Prot.20433 |
0.38 |
|
| 2005 |
An J, Totrov M, Abagyan R. Pocketome via Comprehensive Identification and Classification of Ligand Binding Envelopes Molecular & Cellular Proteomics. 4: 752-761. PMID 15757999 DOI: 10.1074/Mcp.M400159-Mcp200 |
0.437 |
|
| 2005 |
Bordner AJ, Abagyan R. REVCOM: a robust Bayesian method for evolutionary rate estimation. Bioinformatics (Oxford, England). 21: 2315-21. PMID 15749694 DOI: 10.1093/Bioinformatics/Bti347 |
0.328 |
|
| 2005 |
Kovacs JA, Cavasotto CN, Abagyan R. Conformational sampling of protein flexibility in generalized coordinates: Application to ligand docking Journal of Computational and Theoretical Nanoscience. 2: 354-361. DOI: 10.1166/Jctn.2005.204 |
0.372 |
|
| 2004 |
Fernandez-Recio J, Totrov M, Skorodumov C, Abagyan R. Optimal docking area: a new method for predicting protein-protein interaction sites. Proteins. 58: 134-143. PMID 15495260 DOI: 10.1002/Prot.20285 |
0.638 |
|
| 2004 |
Cavasotto CN, Liu G, James SY, Hobbs PD, Peterson VJ, Bhattacharya AA, Kolluri SK, Zhang XK, Leid M, Abagyan R, Liddington RC, Dawson MI. Determinants of retinoid X receptor transcriptional antagonism. Journal of Medicinal Chemistry. 47: 4360-72. PMID 15317450 DOI: 10.1021/Jm030651G |
0.372 |
|
| 2004 |
Kovacs JA, Chacón P, Abagyan R. Predictions of protein flexibility: first-order measures. Proteins. 56: 661-8. PMID 15281119 DOI: 10.1002/Prot.20151 |
0.302 |
|
| 2004 |
Hill TA, Odell LR, Quan A, Abagyan R, Ferguson G, Robinson PJ, McCluskey A. Long chain amines and long chain ammonium salts as novel inhibitors of dynamin GTPase activity. Bioorganic & Medicinal Chemistry Letters. 14: 3275-8. PMID 15149689 DOI: 10.1016/J.Bmcl.2004.03.096 |
0.307 |
|
| 2004 |
Marsden B, Abagyan R. SAD--a normalized structural alignment database: improving sequence-structure alignments. Bioinformatics (Oxford, England). 20: 2333-44. PMID 15087320 DOI: 10.1093/Bioinformatics/Bth244 |
0.325 |
|
| 2004 |
Bursulaya BD, Totrov M, Abagyan R, Brooks CL. Comparative study of several algorithms for flexible ligand docking. Journal of Computer-Aided Molecular Design. 17: 755-63. PMID 15072435 DOI: 10.1023/B:Jcam.0000017496.76572.6F |
0.395 |
|
| 2004 |
Cavasotto CN, Abagyan RA. Protein flexibility in ligand docking and virtual screening to protein kinases. Journal of Molecular Biology. 337: 209-25. PMID 15001363 DOI: 10.1016/j.jmb.2004.01.003 |
0.355 |
|
| 2004 |
Fernández-Recio J, Totrov M, Abagyan R. Identification of protein-protein interaction sites from docking energy landscapes. Journal of Molecular Biology. 335: 843-865. PMID 14687579 DOI: 10.1016/J.Jmb.2003.10.069 |
0.666 |
|
| 2004 |
An J, Totrov M, Abagyan R. Comprehensive identification of "druggable" protein ligand binding sites. Genome Informatics. 15: 31-41. DOI: 10.11234/Gi1990.15.2_31 |
0.424 |
|
| 2003 |
Schapira M, Abagyan R, Totrov M. Nuclear hormone receptor targeted virtual screening. Journal of Medicinal Chemistry. 46: 3045-3059. PMID 12825943 DOI: 10.1021/Jm0300173 |
0.415 |
|
| 2003 |
Fernández-Recio J, Totrov M, Abagyan R. ICM-DISCO docking by global energy optimization with fully flexible side-chains. Proteins. 52: 113-117. PMID 12784376 DOI: 10.1002/Prot.10383 |
0.626 |
|
| 2003 |
Schapira M, Raaka BM, Das S, Fan L, Totrov M, Zhou Z, Wilson SR, Abagyan R, Samuels HH. Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking. Proceedings of the National Academy of Sciences of the United States of America. 100: 7354-9. PMID 12777627 DOI: 10.1073/Pnas.1131854100 |
0.384 |
|
| 2003 |
Cavasotto CN, Orry AJ, Abagyan RA. Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors. Proteins. 51: 423-33. PMID 12696053 DOI: 10.1002/prot.10362 |
0.39 |
|
| 2003 |
Eneqvist T, Lundberg E, Nilsson L, Abagyan R, Sauer-Eriksson AE. The transthyretin-related protein family. Febs Journal. 270: 518-532. PMID 12542701 DOI: 10.1046/J.1432-1033.2003.03408.X |
0.36 |
|
| 2003 |
Katritch V, Totrov M, Abagyan R. ICFF: a new method to incorporate implicit flexibility into an internal coordinate force field. Journal of Computational Chemistry. 24: 254-65. PMID 12497604 DOI: 10.1002/Jcc.10091 |
0.535 |
|
| 2002 |
Volkman SK, Hartl DL, Wirth DF, Nielsen KM, Choi M, Batalov S, Zhou Y, Plouffe D, Le Roch KG, Abagyan R, Winzeler EA. Excess polymorphisms in genes for membrane proteins in Plasmodium falciparum. Science (New York, N.Y.). 298: 216-8. PMID 12364807 DOI: 10.1126/Science.1075642 |
0.608 |
|
| 2002 |
Fernandez-Recio J, Totrov M, Abagyan R. Screened charge electrostatic model in protein-protein docking simulations. Pacific Symposium On Biocomputing. Pacific Symposium On Biocomputing. 552-63. PMID 11928507 |
0.566 |
|
| 2001 |
Abagyan R, Totrov M. High-throughput docking for lead generation. Current Opinion in Chemical Biology. 5: 375-382. PMID 11470599 DOI: 10.1016/S1367-5931(00)00217-9 |
0.347 |
|
| 2000 |
Jin E, Katritch V, Olson WK, Kharatisvili M, Abagyan R, Pilch DS. Aminoglycoside binding in the major groove of duplex RNA: the thermodynamic and electrostatic forces that govern recognition. Journal of Molecular Biology. 298: 95-110. PMID 10756107 DOI: 10.1006/Jmbi.2000.3639 |
0.589 |
|
| 2000 |
Tomko RP, Johansson CB, Totrov M, Abagyan R, Frisén J, Philipson L. Expression of the adenovirus receptor and its interaction with the fiber knob. Experimental Cell Research. 255: 47-55. PMID 10666333 DOI: 10.1006/Excr.1999.4761 |
0.375 |
|
| 2000 |
Schapira M, Raaka BM, Samuels HH, Abagyan R. Rational discovery of novel nuclear hormone receptor antagonists. Proceedings of the National Academy of Sciences of the United States of America. 97: 1008-13. PMID 10655475 DOI: 10.1073/Pnas.97.3.1008 |
0.389 |
|
| 2000 |
Cardozo T, Batalov S, Abagyan R. Estimating local backbone structural deviation in homology models Computers and Chemistry. 24: 13-21. PMID 10642877 DOI: 10.1016/S0097-8485(00)80004-2 |
0.667 |
|
| 1999 |
Li D, Desai-Yajnik V, Lo E, Schapira M, Abagyan R, Samuels HH. NRIF3 is a novel coactivator mediating functional specificity of nuclear hormone receptors. Molecular and Cellular Biology. 19: 7191-202. PMID 10490654 DOI: 10.1128/Mcb.19.10.7191 |
0.388 |
|
| 1999 |
Stigler R, Hoffmann B, Abagyan R, Schneider-Mergener J. Soft docking an L and a D peptide to an anticholera toxin antibody using internal coordinate mechanics. Structure. 7: 663-670. PMID 10404595 DOI: 10.1016/S0969-2126(99)80087-2 |
0.366 |
|
| 1999 |
Schapira M, Totrov M, Abagyan R. Prediction of the binding energy for small molecules, peptides and proteins. Journal of Molecular Recognition. 12: 177-190. PMID 10398408 DOI: 10.1002/(Sici)1099-1352(199905/06)12:3<177::Aid-Jmr451>3.0.Co;2-Z |
0.377 |
|
| 1998 |
Zhou Y, Abagyan R. How and why phosphotyrosine-containing peptides bind to the SH2 and PTB domains. Folding and Design. 3: 513-522. PMID 9889165 DOI: 10.1016/S1359-0278(98)00067-4 |
0.358 |
|
| 1998 |
Srivastava S, Osten P, Vilim FS, Khatri L, Inman G, States B, Daly C, DeSouza S, Abagyan R, Valtschanoff JG, Weinberg RJ, Ziff EB. Novel anchorage of GluR2/3 to the postsynaptic density by the AMPA receptor-binding protein ABP. Neuron. 21: 581-91. PMID 9768844 DOI: 10.1016/S0896-6273(00)80568-1 |
0.376 |
|
| 1998 |
Isakoff SJ, Cardozo T, Andreev J, Li Z, Ferguson KM, Abagyan R, Lemmon MA, Aronheim A, Skolnik EY. Identification and analysis of PH domain-containing targets of phosphatidylinositol 3-kinase using a novel in vivo assay in yeast. The Embo Journal. 17: 5374-87. PMID 9736615 DOI: 10.1093/Emboj/17.18.5374 |
0.323 |
|
| 1998 |
Maiorov V, Abagyan R. Energy strain in three-dimensional protein structures Folding and Design. 3: 259-269. PMID 9710569 DOI: 10.1016/S1359-0278(98)00037-6 |
0.353 |
|
| 1998 |
Cardozo TJ, Abagyan R. Molecular modeling of the domain shared between CED-4 and its mammalian homologue Apaf-1: A structural relationship to the G-proteins Journal of Molecular Modeling. 4: 83-93. DOI: 10.1007/S008940050134 |
0.344 |
|
| 1997 |
Abagyan R, Batalov S, Cardozo T, Totrov M, Webber J, Zhou Y. Homology modeling with internal coordinate mechanics: Deformation zone mapping and improvements of models via conformational search Proteins: Structure, Function and Genetics. 29: 29-37. PMID 9485492 DOI: 10.1002/(Sici)1097-0134(1997)1+<29::Aid-Prot5>3.0.Co;2-J |
0.653 |
|
| 1997 |
Maiorov V, Abagyan R. A New Method for Modeling Large-Scale Rearrangements of Protein Domains Proteins. 27: 410-424. PMID 9094743 DOI: 10.1002/(Sici)1097-0134(199703)27:3<410::Aid-Prot9>3.0.Co;2-G |
0.374 |
|
| 1997 |
Totrov M, Abagyan R. Flexible protein–ligand docking by global energy optimization in internal coordinates Proteins: Structure, Function, and Genetics. 29: 215-220. DOI: 10.1002/(Sici)1097-0134(1997)1+<215::Aid-Prot29>3.0.Co;2-Q |
0.336 |
|
| 1996 |
Goodman AR, Cardozo T, Abagyan R, Altmeyer A, Wisniewski HG, Vilček J. Long pentraxins: An emerging group of proteins with diverse functions Cytokine and Growth Factor Reviews. 7: 191-202. PMID 8899296 DOI: 10.1016/1359-6101(96)00019-6 |
0.317 |
|
| 1996 |
Chalikian TV, Totrov M, Abagyan R, Breslauer KJ. The hydration of globular proteins as derived from volume and compressibility measurements: cross correlating thermodynamic and structural data. Journal of Molecular Biology. 260: 588-603. PMID 8759322 DOI: 10.1006/Jmbi.1996.0423 |
0.339 |
|
| 1996 |
Strynadka NC, Eisenstein M, Katchalski-Katzir E, Shoichet BK, Kuntz ID, Abagyan R, Totrov M, Janin J, Cherfils J, Zimmerman F, Olson A, Duncan B, Rao M, Jackson R, Sternberg M, et al. Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase. Nature Structural Biology. 3: 233-9. PMID 8605624 DOI: 10.1038/Nsb0396-233 |
0.34 |
|
| 1995 |
Cardozo T, Totrov M, Abagyan R. Homology modeling by the ICM method Proteins: Structure, Function and Genetics. 23: 403-414. PMID 8710833 DOI: 10.1002/Prot.340230314 |
0.368 |
|
| 1995 |
Borchert TV, Kishan KV, Zeelen JP, Schliebs W, Thanki N, Abagyan R, Jaenicke R, Wierenga RK. Three new crystal structures of point mutation variants of monoTIM: conformational flexibility of loop-1, loop-4 and loop-8. Structure (London, England : 1993). 3: 669-79. PMID 8591044 DOI: 10.1016/S0969-2126(01)00202-7 |
0.331 |
|
| 1994 |
Abagyan R, Totrov M. Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins. Journal of Molecular Biology. 235: 983-1002. PMID 8289329 DOI: 10.1006/Jmbi.1994.1052 |
0.379 |
|
| 1994 |
Borchert TV, Abagyan R, Jaenicke R, Wierenga RK. Design, creation, and characterization of a stable, monomeric triosephosphate isomerase. Proceedings of the National Academy of Sciences of the United States of America. 91: 1515-8. PMID 8108439 DOI: 10.1073/Pnas.91.4.1515 |
0.339 |
|
| 1994 |
Abagyan R, Frishman D, Argos P. Recognition of distantly related proteins through energy calculations. Proteins. 19: 132-140. PMID 8090707 DOI: 10.1002/Prot.340190206 |
0.363 |
|
| 1994 |
Argos P, Abagyan R. The protein folding problem: finding a few minimums in a near infinite space. Computational Biology and Chemistry. 18: 225-231. PMID 7952893 DOI: 10.1016/0097-8485(94)85017-8 |
0.3 |
|
| 1994 |
Totrov M, Abagyan R. Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy. Nature Structural & Molecular Biology. 1: 259-263. PMID 7656055 DOI: 10.1038/Nsb0494-259 |
0.316 |
|
| 1994 |
Abagyan R, Totrov M, Kuznetsov D. ICM?A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation Journal of Computational Chemistry. 15: 488-506. DOI: 10.1002/Jcc.540150503 |
0.389 |
|
| 1993 |
Borchert TV, Abagyan R, Kishan KV, Zeelen JP, Wierenga RK. The crystal structure of an engineered monomeric triosephosphate isomerase, monoTIM: the correct modelling of an eight-residue loop. Structure (London, England : 1993). 1: 205-13. PMID 16100954 DOI: 10.1016/0969-2126(93)90021-8 |
0.31 |
|
| 1993 |
Eisenmenger F, Argos P, Abagyan R. A Method to Configure Protein Side-chains from the Main-chain Trace in Homology Modelling Journal of Molecular Biology. 231: 849-860. PMID 8515455 DOI: 10.1006/Jmbi.1993.1331 |
0.363 |
|
| 1992 |
Abagyan R, Argos P. Optimal protocol and trajectory visualization for conformational searches of peptides and proteins. Journal of Molecular Biology. 225: 519-532. PMID 1593634 DOI: 10.1016/0022-2836(92)90936-E |
0.339 |
|
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