David J. Huggins - Publications

Cavendish Laboratory University of Cambridge, Cambridge, England, United Kingdom 
Statistical Thermodynamics, Hydration, Computational Biology, Protein-protein Interactions, Drug Discovery

48 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Fushimi M, Buck H, Balbach M, Gorovyy A, Ferreira J, Rossetti T, Kaur N, Levin LR, Buck J, Quast J, van den Heuvel J, Steegborn C, Finkin-Groner E, Kargman S, Michino M, ... ... Huggins DJ, et al. Discovery of TDI-10229: A Potent and Orally Bioavailable Inhibitor of Soluble Adenylyl Cyclase (sAC, ADCY10). Acs Medicinal Chemistry Letters. 12: 1283-1287. PMID 34413957 DOI: 10.1021/acsmedchemlett.1c00273  1
2021 Maksimovic I, Finkin-Groner E, Fukase Y, Zheng Q, Sun S, Michino M, Huggins DJ, Myers RW, David Y. Deglycase-activity oriented screening to identify DJ-1 inhibitors. Rsc Medicinal Chemistry. 12: 1232-1238. PMID 34355187 DOI: 10.1039/d1md00062d  1
2021 Kastan N, Gnedeva K, Alisch T, Petelski AA, Huggins DJ, Chiaravalli J, Aharanov A, Shakked A, Tzahor E, Nagiel A, Segil N, Hudspeth AJ. Small-molecule inhibition of Lats kinases may promote Yap-dependent proliferation in postmitotic mammalian tissues. Nature Communications. 12: 3100. PMID 34035288 DOI: 10.1038/s41467-021-23395-3  0.01
2021 Scott DE, Francis-Newton NJ, Marsh ME, Coyne AG, Fischer G, Moschetti T, Bayly AR, Sharpe TD, Haas KT, Barber L, Valenzano CR, Srinivasan R, Huggins DJ, Lee M, Emery A, et al. A small-molecule inhibitor of the BRCA2-RAD51 interaction modulates RAD51 assembly and potentiates DNA damage-induced cell death. Cell Chemical Biology. PMID 33662256 DOI: 10.1016/j.chembiol.2021.02.006  1
2021 Ginn J, Jiang X, Sun S, Michino M, Huggins DJ, Mbambo Z, Jansen R, Rhee KY, Arango N, Lima CD, Liverton N, Imaeda T, Okamoto R, Kuroita T, Aso K, et al. Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions. Acs Infectious Diseases. PMID 33527832 DOI: 10.1021/acsinfecdis.0c00788  1
2020 Huggins DJ. Structural analysis of experimental drugs binding to the SARS-CoV-2 target TMPRSS2. Journal of Molecular Graphics & Modelling. 100: 107710. PMID 32829149 DOI: 10.1016/J.Jmgm.2020.107710  0.01
2020 Wade AD, Huggins DJ. Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method. Journal of Chemical Information and Modeling. PMID 32810401 DOI: 10.1021/Acs.Jcim.0C00610  1
2020 Balbach M, Fushimi M, Huggins DJ, Steegborn C, Meinke PT, Levin LR, Buck J. Optimization of lead compounds into on-demand, non-hormonal contraceptives: leveraging a public-private drug discovery institute collaboration. Biology of Reproduction. PMID 32307523 DOI: 10.1093/Biolre/Ioaa052  0.01
2020 Huggins DJ, Hardwick BS, Sharma P, Emery A, Laraia L, Zhang F, Narvaez AJ, Roberts-Thomson M, Crooks AT, Boyle RG, Boyce R, Walker DW, Mateu N, McKenzie GJ, Spring DR, et al. Development of a Novel Cell-Permeable Protein-Protein Interaction Inhibitor for the Polo-box Domain of Polo-like Kinase 1. Acs Omega. 5: 822-831. PMID 31956833 DOI: 10.1021/acsomega.9b03626  1
2019 Sharma P, Mahen R, Rossmann M, Stokes JE, Hardwick B, Huggins DJ, Emery A, Kunciw DL, Hyvönen M, Spring DR, McKenzie GJ, Venkitaraman AR. A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation. Scientific Reports. 9: 15930. PMID 31685831 DOI: 10.1038/S41598-019-50702-2  1
2019 Wade AD, Huggins DJ. Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method. Journal of Chemical Theory and Computation. PMID 31584802 DOI: 10.1021/Acs.Jctc.9B00976  1
2019 Read C, Nyimanu D, Williams TL, Huggins DJ, Sulentic P, Macrae RGC, Yang P, Glen RC, Maguire JJ, Davenport AP. International Union of Basic and Clinical Pharmacology. CVII. Structure and Pharmacology of the Apelin Receptor with a Recommendation that Elabela/Toddler Is a Second Endogenous Peptide Ligand. Pharmacological Reviews. 71: 467-502. PMID 31492821 DOI: 10.1124/Pr.119.017533  0.01
2019 Mullarky E, Xu J, Robin AD, Huggins DJ, Jennings A, Noguchi N, Olland A, Lakshminarasimhan D, Miller M, Tomita D, Michino M, Su T, Zhang G, Stamford AW, Meinke PT, et al. Inhibition of 3-phosphoglycerate dehydrogenase (PHGDH) by indole amides abrogates de novo serine synthesis in cancer cells. Bioorganic & Medicinal Chemistry Letters. PMID 31327531 DOI: 10.1016/J.Bmcl.2019.07.011  1
2019 Wade AD, Rizzi A, Wang Y, Huggins DJ. Computational Fluorine Scanning Using Free-Energy Perturbation. Journal of Chemical Information and Modeling. PMID 31046267 DOI: 10.1021/Acs.Jcim.9B00228  1
2019 Irwin BWJ, Vukovic S, Payne MC, Huggins DJ. A Large Scale Study of Hydration Environments Through Hydration Sites. The Journal of Physical Chemistry. B. PMID 31025866 DOI: 10.1021/Acs.Jpcb.9B02490  1
2018 Wade AD, Wang LP, Huggins DJ. Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties. Journal of Chemical Information and Modeling. PMID 30113842 DOI: 10.1021/Acs.Jcim.8B00166  1
2018 Irwin BWJ, Huggins DJ. Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation. Journal of Chemical Theory and Computation. PMID 29712434 DOI: 10.1021/Acs.Jctc.8B00027  1
2018 Vukovic S, Huggins DJ. Quantitative metrics for drug-target ligandability. Drug Discovery Today. PMID 29522887 DOI: 10.1016/J.Drudis.2018.02.015  1
2017 Narvaez AJ, Ber S, Crooks A, Emery A, Hardwick B, Guarino Almeida E, Huggins DJ, Perera D, Roberts-Thomson M, Azzarelli R, Hood FE, Prior IA, Walker DW, Boyce R, Boyle RG, et al. Modulating Protein-Protein Interactions of the Mitotic Polo-like Kinases to Target Mutant KRAS. Cell Chemical Biology. PMID 28807782 DOI: 10.1016/J.Chembiol.2017.07.009  1
2017 Cole DJ, Janecek M, Stokes JE, Rossmann M, Faver JC, McKenzie GJ, Venkitaraman AR, Hyvönen M, Spring DR, Huggins DJ, Jorgensen WL. Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chemical Communications (Cambridge, England). PMID 28787041 DOI: 10.1039/C7Cc05379G  1
2017 Irwin BWJ, Huggins DJ. On the accuracy of one- and two-particle solvation entropies. The Journal of Chemical Physics. 146: 194111. PMID 28527450 DOI: 10.1063/1.4983654  1
2016 Huggins DJ. Studying the role of cooperative hydration in stabilizing folded protein states. Journal of Structural Biology. PMID 27633532 DOI: 10.1016/J.Jsb.2016.09.003  0.01
2016 Vukovic S, Brennan PE, Huggins DJ. Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 344007. PMID 27367338 DOI: 10.1088/0953-8984/28/34/344007  1
2016 Janeček M, Rossmann M, Sharma P, Emery A, Huggins DJ, Stockwell SR, Stokes JE, Tan YS, Almeida EG, Hardwick B, Narvaez AJ, Hyvönen M, Spring DR, McKenzie GJ, Venkitaraman AR. Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. Scientific Reports. 6: 28528. PMID 27339427 DOI: 10.1038/Srep28528  1
2015 Laraia L, McKenzie G, Spring DR, Venkitaraman AR, Huggins DJ. Overcoming Chemical, Biological, and Computational Challenges in the Development of Inhibitors Targeting Protein-Protein Interactions. Chemistry & Biology. 22: 689-703. PMID 26091166 DOI: 10.1016/J.Chembiol.2015.04.019  1
2015 Huggins DJ. Quantifying the entropy of binding for water molecules in protein cavities by computing correlations. Biophysical Journal. 108: 928-36. PMID 25692597 DOI: 10.1016/J.Bpj.2014.12.035  0.01
2015 Huggins DJ. Quantifying the entropy of binding for water molecules in protein cavities by computing correlations Biophysical Journal. 108: 928-936. DOI: 10.1016/j.bpj.2014.12.035  1
2014 Huggins DJ. Estimating Translational and Orientational Entropies Using the k-Nearest Neighbors Algorithm. Journal of Chemical Theory and Computation. 10: 3617-25. PMID 26588506 DOI: 10.1021/Ct500415G  0.01
2014 Khoury-Haddad H, Guttmann-Raviv N, Ipenberg I, Huggins D, Jeyasekharan AD, Ayoub N. PARP1-dependent recruitment of KDM4D histone demethylase to DNA damage sites promotes double-strand break repair Proceedings of the National Academy of Sciences of the United States of America. 111: E728-E737. PMID 24550317 DOI: 10.1073/Pnas.1317585111  1
2014 Huggins DJ. Comparing distance metrics for rotation using the k-nearest neighbors algorithm for entropy estimation Journal of Computational Chemistry. 35: 377-385. PMID 24311273 DOI: 10.1002/Jcc.23504  1
2014 Huggins DJ. Estimating translational and orientational entropies using the K -nearest neighbors algorithm Journal of Chemical Theory and Computation. 10: 3617-3625. DOI: 10.1021/ct500415g  1
2013 Haider K, Huggins DJ. Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules Journal of Chemical Information and Modeling. 53: 2571-2586. PMID 24070451 DOI: 10.1021/Ci4003409  1
2013 Huggins DJ, Payne MC. Assessing the accuracy of inhomogeneous fluid solvation theory in predicting hydration free energies of simple solutes. The Journal of Physical Chemistry. B. 117: 8232-44. PMID 23763625 DOI: 10.1021/Jp4042233  1
2012 Huggins DJ. Application of inhomogeneous fluid solvation theory to model the distribution and thermodynamics of water molecules around biomolecules Physical Chemistry Chemical Physics. 14: 15106-15117. PMID 23037989 DOI: 10.1039/C2Cp42631E  1
2012 Parai MK, Huggins DJ, Cao H, Nalam MN, Ali A, Schiffer CA, Tidor B, Rana TM. Design, synthesis, and biological and structural evaluations of novel HIV-1 protease inhibitors to combat drug resistance. Journal of Medicinal Chemistry. 55: 6328-41. PMID 22708897 DOI: 10.1021/Jm300238H  1
2012 Huggins DJ. Benchmarking the thermodynamic analysis of water molecules around a model beta sheet Journal of Computational Chemistry. 33: 1383-1392. PMID 22457119 DOI: 10.1002/Jcc.22971  1
2012 Huggins DJ. Correlations in liquid water for the TIP3P-Ewald, TIP4P-2005, TIP5P-Ewald, and SWM4-NDP models Journal of Chemical Physics. 136. PMID 22360206 DOI: 10.1063/1.3683447  1
2012 Huggins DJ, Sherman W, Tidor B. Rational approaches to improving selectivity in drug design Journal of Medicinal Chemistry. 55: 1424-1444. PMID 22239221 DOI: 10.1021/Jm2010332  1
2011 Huggins DJ, Marsh M, Payne MC. Thermodynamic Properties of Water Molecules at a Protein-Protein Interaction Surface. Journal of Chemical Theory and Computation. 7: 3514-3522. PMID 24554921 DOI: 10.1021/Ct200465Z  1
2011 Huggins DJ, Tidor B. Systematic placement of structural water molecules for improved scoring of protein-ligand interactions Protein Engineering, Design and Selection. 24: 777-789. PMID 21771870 DOI: 10.1093/Protein/Gzr036  1
2011 Huggins DJ, Venkitaraman AR, Spring DR. Rational methods for the selection of diverse screening compounds. Acs Chemical Biology. 6: 208-17. PMID 21261294 DOI: 10.1021/Cb100420R  1
2011 Huggins DJ, Marsh M, Payne MC. Thermodynamic properties of water molecules at a protein-protein interaction surface Journal of Chemical Theory and Computation. 7: 3514-3522. DOI: 10.1021/ct200465z  1
2010 Huggins DJ, McKenzie GJ, Robinson DD, Narváez AJ, Hardwick B, Roberts-Thomson M, Venkitaraman AR, Grant GH, Payne MC. Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation Plos Computational Biology. 6. PMID 20711360 DOI: 10.1371/Journal.Pcbi.1000880  1
2009 Huggins DJ, Altman MD, Tidor B. Evaluation of an inverse molecular design algorithm in a model binding site Proteins: Structure, Function and Bioinformatics. 75: 168-186. PMID 18831031 DOI: 10.1002/Prot.22226  1
2006 Cusson M, Béliveau C, Sen SE, Vandermoten S, Rutledge RG, Stewart D, Francis F, Haubruge E, Rehse P, Huggins DJ, Dowling AP, Grant GH. Characterization and tissue-specific expression of two lepidopteran farnesyl diphosphate synthase homologs: implications for the biosynthesis of ethyl-substituted juvenile hormones. Proteins. 65: 742-58. PMID 16972283 DOI: 10.1002/Prot.21057  1
2005 Huggins DJ, Grant GH. The function of the amino terminal domain in NMDA receptor modulation Journal of Molecular Graphics and Modelling. 23: 381-388. PMID 15670959 DOI: 10.1016/J.Jmgm.2004.11.006  1
2003 Dubos C, Huggins D, Grant GH, Knight MR, Campbell MM. A role for glycine in the gating of plant NMDA-like receptors. The Plant Journal : For Cell and Molecular Biology. 35: 800-10. PMID 12969432 DOI: 10.1046/J.1365-313X.2003.01849.X  1
1999 Huggins DJ, Richardson RJ. Brainstem axolemmal protein phosphorylation in vitro in hens dosed with di-1-butyl-2,2-dichlorovinyl phosphate Journal of Toxicology and Environmental Health - Part A. 56: 263-282. PMID 10706244  1
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