Year |
Citation |
Score |
2019 |
Liu J, Pandey P, Wang X, Adams K, Qi X, Chen J, Sun H, Hou Q, Ferreira D, Doerksen RJ, Hamann MT, Li S. Hepatoprotective Tetrahydrobenzocyclooctabenzofuranone Lignans from . Journal of Natural Products. PMID 31556297 DOI: 10.1021/Acs.Jnatprod.9B00576 |
0.32 |
|
2019 |
Chaurasiya ND, Zhao J, Pandey P, Doerksen RJ, Muhammad I, Tekwani BL. Selective Inhibition of Human Monoamine Oxidase B by Acacetin 7-Methyl Ether Isolated from (Damiana). Molecules (Basel, Switzerland). 24. PMID 30813423 DOI: 10.3390/Molecules24040810 |
0.316 |
|
2019 |
Zou Y, Wang X, Sims J, Wang B, Pandey P, Welsh C, Stone RS, Avery MA, Doerksen RJ, Ferreira D, Anklin C, Valeriote FA, Kelly M, Hamann MT. Computationally-Assisted Discovery and Assignment of a Highly Strained and PANC-1 Selective Alkaloid from Alaska's Deep Ocean. Journal of the American Chemical Society. PMID 30758203 DOI: 10.1021/Jacs.8B11403 |
0.308 |
|
2019 |
Pandey P, Roy KK, Doerksen RJ. Negative Allosteric Modulators of Cannabinoid Receptor 2: Protein Modeling, Binding Site Identification and Molecular Dynamics Simulations in the Presence of an Orthosteric Agonist. Journal of Biomolecular Structure & Dynamics. 1-23. PMID 30652534 DOI: 10.1080/07391102.2019.1567384 |
0.338 |
|
2018 |
Pandey P, Roy KK, Liu H, Ma G, Pettaway S, Alsharif WF, Gadepalli RS, Rimoldi JM, McCurdy CR, Cutler SJ, Doerksen RJ. Structure-Based Identification of Potent Natural Product Chemotypes as Cannabinoid Receptor 1 Inverse Agonists. Molecules (Basel, Switzerland). 23. PMID 30322136 DOI: 10.3390/Molecules23102630 |
0.349 |
|
2018 |
Wang X, Liu J, Pandey P, Fronczek FR, Doerksen RJ, Chen J, Qi X, Zhang P, Ferreira D, Valeriote FA, Sun H, Li S, Hamann MT. Computationally Assisted Assignment of the Kadsuraols, a Class of Chemopreventive Agents for the Control of Liver Cancer. Organic Letters. PMID 30192555 DOI: 10.1021/Acs.Orglett.8B02207 |
0.301 |
|
2018 |
Pandey P, Chaurasiya ND, Tekwani BL, Doerksen RJ. Interactions of endocannabinoid virodhamine and related analogs with human monoamine oxidase-A and -B. Biochemical Pharmacology. PMID 29958841 DOI: 10.1016/J.Bcp.2018.06.024 |
0.313 |
|
2018 |
Liu J, Pandey P, Wang X, Qi X, Chen J, Sun H, Zhang P, Ding Y, Ferreira D, Doerksen RJ, Hamann MT, Li S. Hepatoprotective Dibenzocyclooctadiene and Tetrahydrobenzocyclooctabenzofuranone Lignans from Kadsura longipedunculata. Journal of Natural Products. PMID 29595972 DOI: 10.1021/Acs.Jnatprod.7B00934 |
0.303 |
|
2017 |
Brandão GC, Rocha Missias FC, Arantes LM, Soares LF, Roy KK, Doerksen RJ, Braga de Oliveira A, Pereira GR. Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds. European Journal of Medicinal Chemistry. 145: 191-205. PMID 29324340 DOI: 10.1016/J.Ejmech.2017.12.051 |
0.346 |
|
2015 |
Mohammed NN, Pandey P, Khan NS, Elokely KM, Liu H, Doerksen RJ, Repka MA. Clotrimazole-cyclodextrin based approach for the management and treatment of Candidiasis - A formulation and chemistry-based evaluation. Pharmaceutical Development and Technology. 1-11. PMID 25923135 DOI: 10.3109/10837450.2015.1041041 |
0.631 |
|
2015 |
Brown KM, Roy KK, Hockerman GH, Doerksen RJ, Colby DA. Activation of the γ-Aminobutyric Acid Type B (GABAB) Receptor by Agonists and Positive Allosteric Modulators. Journal of Medicinal Chemistry. PMID 25856547 DOI: 10.1021/Jm5018913 |
0.313 |
|
2015 |
Su PS, Doerksen RJ, Chen SH, Sung WC, Juan CC, Rawendra RD, Chen CR, Li JW, Aisha, Huang TC, Liao MH, Chang CI, Hsu JL. Screening and profiling stilbene-type natural products with angiotensin-converting enzyme inhibitory activity from Ampelopsis brevipedunculata var. hancei (Planch.) Rehder. Journal of Pharmaceutical and Biomedical Analysis. 108: 70-7. PMID 25710905 DOI: 10.1016/J.Jpba.2015.01.053 |
0.307 |
|
2014 |
Ghoneim MM, Elokely KM, El-Hela AA, Mohammad AE, Jacob M, Cutler SJ, Doerksen RJ, Ross SA. Isolation and characterization of new secondary metabolites from Asphodelus microcarpus. Medicinal Chemistry Research : An International Journal For Rapid Communications On Design and Mechanisms of Action of Biologically Active Agents. 23: 3510-3515. PMID 27713615 DOI: 10.1007/S00044-014-0928-X |
0.674 |
|
2014 |
Fu G, Liu S, Nan X, Dale OR, Zhao Z, Chen Y, Wilkins DE, Manly SP, Cutler SJ, Doerksen RJ. Quantitative Structure-Activity Relationship Analysis and a Combined Ligand-Based/Structure-Based Virtual Screening Study for Glycogen Synthase Kinase-3. Molecular Informatics. 33: 627-40. PMID 27486081 DOI: 10.1002/Minf.201400045 |
0.359 |
|
2014 |
Fu G, Sivaprakasam P, Dale OR, Manly SP, Cutler SJ, Doerksen RJ. Pharmacophore Modeling, Ensemble Docking, Virtual Screening, and Biological Evaluation on Glycogen Synthase Kinase-3β. Molecular Informatics. 33: 610-26. PMID 27486080 DOI: 10.1002/Minf.201400044 |
0.318 |
|
2014 |
Chatterjee A, Cutler SJ, Doerksen RJ, Khan IA, Williamson JS. Discovery of thienoquinolone derivatives as selective and ATP non-competitive CDK5/p25 inhibitors by structure-based virtual screening. Bioorganic & Medicinal Chemistry. 22: 6409-21. PMID 25438765 DOI: 10.1016/J.Bmc.2014.09.043 |
0.31 |
|
2014 |
Ghoneim MM, Elokely KM, El-Hela AA, Mohammad AE, Jacob M, Radwan MM, Doerksen RJ, Cutler SJ, Ross SA. Asphodosides A-E, anti-MRSA metabolites from Asphodelus microcarpus. Phytochemistry. 105: 79-84. PMID 25034614 DOI: 10.1016/J.Phytochem.2014.06.011 |
0.668 |
|
2014 |
Ding Y, Liu H, Nanayakkara NP, Khan IA, Tekwani BL, Walker LA, Doerksen RJ. Hydroxylated derivatives of NPC1161: theoretical insights into their potential toxicity and the feasibility and regioselectivity of their formation. The Journal of Physical Chemistry. A. 118: 5501-7. PMID 24956138 DOI: 10.1021/Jp502612T |
0.304 |
|
2014 |
Ghoneim M, Elokely K, El-Hela A, Mohammad A, Cutler S, Doerksen R, Ross S. Computationally assisted assignment of highly strained isochromene nucleus Planta Medica. 80. DOI: 10.1055/S-0034-1382683 |
0.619 |
|
2014 |
Pandey P, Roy K, Liu H, Elokely K, Pettaway S, Cutler S, Doerksen R. Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits Planta Medica. 80. DOI: 10.1055/S-0034-1382589 |
0.641 |
|
2014 |
Liu H, Patel RY, Doerksen RJ. Structure of the cannabinoid receptor 1: Homology modeling of its inactive state and enrichment study based on CB1 antagonist docking Medchemcomm. 5: 1297-1302. DOI: 10.1039/C4Md00121D |
0.321 |
|
2014 |
Ghoneim MM, Elokely KM, El-Hela AA, Mohammad AEI, Jacob M, Cutler SJ, Doerksen RJ, Ross SA. Isolation and characterization of new secondary metabolites from Asphodelus microcarpus Medicinal Chemistry Research. 23: 3510-3515. DOI: 10.1007/s00044-014-0928-x |
0.653 |
|
2013 |
Hwang IH, Oh J, Kochanowska-Karamyan A, Doerksen RJ, Na M, Hamann MT. A novel natural phenyl alkene with cytotoxic activity. Tetrahedron Letters. 54: 3872-3876. PMID 27795588 DOI: 10.1016/J.Tetlet.2013.05.032 |
0.358 |
|
2013 |
Zhao Z, Fu G, Liu S, Elokely KM, Doerksen RJ, Chen Y, Wilkins DE. Drug activity prediction using multiple-instance learning via joint instance and feature selection. Bmc Bioinformatics. 14: S16. PMID 24267824 DOI: 10.1186/1471-2105-14-S14-S16 |
0.654 |
|
2013 |
Elokely KM, Doerksen RJ. Docking challenge: protein sampling and molecular docking performance. Journal of Chemical Information and Modeling. 53: 1934-45. PMID 23530568 DOI: 10.1021/Ci400040D |
0.682 |
|
2013 |
Albadry MA, Elokely KM, Wang B, Bowling JJ, Abdelwahab MF, Hossein MH, Doerksen RJ, Hamann MT. Computationally assisted assignment of kahalalide Y configuration using an NMR-constrained conformational search. Journal of Natural Products. 76: 178-85. PMID 23363083 DOI: 10.1021/Np3006088 |
0.672 |
|
2013 |
Shayanfar A, Ghasemi S, Soltani S, Asadpour-Zeynali K, Doerksen RJ, Jouyban A. Quantitative structure-activity relationships of imidazole-containing farnesyltransferase inhibitors using different chemometric methods. Medicinal Chemistry (ShāRiqah (United Arab Emirates)). 9: 434-48. PMID 22920090 DOI: 10.2174/1573406411309030014 |
0.33 |
|
2012 |
Fu G, Nan X, Liu H, Patel RY, Daga PR, Chen Y, Wilkins DE, Doerksen RJ. Implementation of multiple-instance learning in drug activity prediction. Bmc Bioinformatics. 13: S3. PMID 23046442 DOI: 10.1186/1471-2105-13-S15-S3 |
0.676 |
|
2012 |
Liu S, Patel RY, Daga PR, Liu H, Fu G, Doerksen RJ, Chen Y, Wilkins DE. Combined rule extraction and feature elimination in supervised classification. Ieee Transactions On Nanobioscience. 11: 228-36. PMID 22987128 DOI: 10.1109/Tnb.2012.2213264 |
0.662 |
|
2012 |
Fu G, Liu H, Doerksen RJ. Molecular modeling to provide insight into the substrate binding and catalytic mechanism of human biliverdin-IXα reductase. The Journal of Physical Chemistry. B. 116: 9580-94. PMID 22823425 DOI: 10.1021/Jp301456J |
0.337 |
|
2011 |
Nan X, Fu G, Zhao Z, Liu S, Patel RY, Liu H, Daga PR, Doerksen RJ, Dang X, Chen Y, Wilkins D. Leveraging domain information to restructure biological prediction. Bmc Bioinformatics. 12: S22. PMID 22166097 DOI: 10.1186/1471-2105-12-S10-S22 |
0.639 |
|
2011 |
Liu S, Patel RY, Daga PR, Liu H, Fu G, Doerksen R, Chen Y, Wilkins D. Multi-class joint rule extraction and feature selection for biological data Proceedings - 2011 Ieee International Conference On Bioinformatics and Biomedicine, Bibm 2011. 476-481. DOI: 10.1109/BIBM.2011.82 |
0.642 |
|
2011 |
Fu G, Doerksen RJ, Xu P. Assignment of absolute configuration of sulfinyl dilactones: Optical rotations and 1H NMR experiment and DFT calculations Journal of Molecular Structure. 987: 166-173. DOI: 10.1016/J.Molstruc.2010.11.076 |
0.317 |
|
2010 |
Liu H, McCurdy CR, Doerksen RJ. Computational Study on the Conformations of Mitragynine and Mitragynaline. Theochem. 945: 57-63. PMID 21293786 DOI: 10.1016/J.Theochem.2010.01.011 |
0.305 |
|
2010 |
Dayan FE, Daga PR, Duke SO, Lee RM, Tranel PJ, Doerksen RJ. Biochemical and structural consequences of a glycine deletion in the alpha-8 helix of protoporphyrinogen oxidase. Biochimica Et Biophysica Acta. 1804: 1548-56. PMID 20399914 DOI: 10.1016/J.Bbapap.2010.04.004 |
0.669 |
|
2010 |
Daga PR, Duan J, Doerksen RJ. Computational model of hepatitis B virus DNA polymerase: molecular dynamics and docking to understand resistant mutations. Protein Science : a Publication of the Protein Society. 19: 796-807. PMID 20162615 DOI: 10.1002/Pro.359 |
0.672 |
|
2010 |
Peng J, Kudrimoti S, Prasanna S, Odde S, Doerksen RJ, Pennaka HK, Choo YM, Rao KV, Tekwani BL, Madgula V, Khan SI, Wang B, Mayer AM, Jacob MR, Tu LC, et al. Structure-activity relationship and mechanism of action studies of manzamine analogues for the control of neuroinflammation and cerebral infections. Journal of Medicinal Chemistry. 53: 61-76. PMID 20017491 DOI: 10.1021/Jm900672T |
0.334 |
|
2010 |
Daga PR, Patel RY, Doerksen RJ. Template-based protein modeling: recent methodological advances. Current Topics in Medicinal Chemistry. 10: 84-94. PMID 19929829 DOI: 10.2174/156802610790232314 |
0.664 |
|
2010 |
Mohammed R, Peng J, Kelly M, Yousaf M, Winn E, Odde S, Bie Z, Xie A, Doerksen RJ, Hamann MT. Polyketide-peroxides from a species of Jamaican plakortis (Porifera: Demospongiae) Australian Journal of Chemistry. 63: 877-885. DOI: 10.1071/Ch09665 |
0.324 |
|
2009 |
Xie A, Clark SR, Prasanna S, Doerksen RJ. Three-dimensional quantitative structure-farnesyltransferase inhibition analysis for some diaminobenzophenones. Journal of Enzyme Inhibition and Medicinal Chemistry. 24: 1220-8. PMID 19912055 DOI: 10.3109/14756360902781389 |
0.305 |
|
2009 |
Kudrimoti S, Ahmed SA, Daga PR, Wahba AE, Khalifa SI, Doerksen RJ, Hamann MT. Semisynthetic latrunculin B analogs: studies of actin docking support a proposed mechanism for latrunculin bioactivity. Bioorganic & Medicinal Chemistry. 17: 7517-22. PMID 19800245 DOI: 10.1016/J.Bmc.2009.09.012 |
0.677 |
|
2009 |
Sivaprakasam P, Tosso PN, Doerksen RJ. Structure-activity relationship and comparative docking studies for cycloguanil analogs as PfDHFR-TS inhibitors. Journal of Chemical Information and Modeling. 49: 1787-96. PMID 19588935 DOI: 10.1021/Ci9000663 |
0.349 |
|
2009 |
Xie A, Odde S, Prasanna S, Doerksen RJ. Imidazole-containing farnesyltransferase inhibitors: 3D quantitative structure-activity relationships and molecular docking. Journal of Computer-Aided Molecular Design. 23: 431-48. PMID 19479325 DOI: 10.1007/S10822-009-9278-Z |
0.371 |
|
2009 |
Prasanna S, Doerksen RJ. Topological polar surface area: A useful descriptor in 2D-QSAR Current Medicinal Chemistry. 16: 21-41. PMID 19149561 DOI: 10.2174/092986709787002817 |
0.321 |
|
2009 |
Prasanna S, Daga PR, Xie A, Doerksen RJ. Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking. Journal of Computer-Aided Molecular Design. 23: 113-27. PMID 18839067 DOI: 10.1007/S10822-008-9244-1 |
0.669 |
|
2009 |
Daga P, Odde S, Hamann M, Doerksen R. Free Energy Calculations on the Binding of Natural Latrunculins and Semi-synthetic Derivatives to G-Actin Planta Medica. 75. DOI: 10.1055/S-2009-1216490 |
0.655 |
|
2008 |
Ibrahim MA, Shilabin AG, Prasanna S, Jacob M, Khan SI, Doerksen RJ, Hamann MT. 2-N-Methyl modifications and SAR studies of manzamine A. Bioorganic & Medicinal Chemistry. 16: 6702-6. PMID 18595720 DOI: 10.1016/J.Bmc.2008.05.079 |
0.327 |
|
2008 |
Daga PR, Doerksen RJ. Stereoelectronic properties of spiroquinazolinones in differential PDE7 inhibitory activity. Journal of Computational Chemistry. 29: 1945-54. PMID 18366018 DOI: 10.1002/Jcc.20960 |
0.69 |
|
2008 |
Bowling J, Daga P, Odde S, Ahmed S, Mesbah M, Youssef D, Kudrimoti S, Khalifa S, Doerksen R, Hamann M. Actin-binding Comparisons of the Marine Natural Product Latrunculin B with Natural and Semi-synthetic Latrunculin B Analogs Planta Medica. 74. DOI: 10.1055/S-2008-1075258 |
0.655 |
|
2007 |
Ahmed SA, Odde S, Daga PR, Bowling JJ, Mesbah MK, Youssef DT, Khalifa SI, Doerksen RJ, Hamann MT. Latrunculin with a highly oxidized thiazolidinone ring: structure assignment and actin docking. Organic Letters. 9: 4773-6. PMID 17929935 DOI: 10.1021/Ol7020675 |
0.676 |
|
2006 |
Xie A, Sivaprakasam P, Doerksen RJ. 3D-QSAR analysis of antimalarial farnesyltransferase inhibitors based on a 2,5-diaminobenzophenone scaffold. Bioorganic & Medicinal Chemistry. 14: 7311-23. PMID 16837204 DOI: 10.1016/J.Bmc.2006.06.041 |
0.352 |
|
2006 |
Tang H, Doerksen RJ, Jones TV, Klein ML, Tew GN. Biomimetic facially amphiphilic antibacterial oligomers with conformationally stiff backbones. Chemistry & Biology. 13: 427-35. PMID 16632255 DOI: 10.1016/J.Chembiol.2006.02.007 |
0.328 |
|
1999 |
Doerksen RJ. structures, vibrational frequencies and polarizabilities of diazaborinines, triazadiborinines, azaboroles, and oxazaboroles Journal of Physical Chemistry A. 103: 2141-2151. DOI: 10.1021/Jp984256R |
0.313 |
|
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