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Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R. Wang L, et al. Among authors: abel r. J Am Chem Soc. 2015 Feb 25;137(7):2695-703. doi: 10.1021/ja512751q. Epub 2015 Feb 12. J Am Chem Soc. 2015. PMID: 25625324
Accurate Binding Free Energy Predictions in Fragment Optimization.
Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W. Steinbrecher TB, et al. Among authors: abel r. J Chem Inf Model. 2015 Nov 23;55(11):2411-20. doi: 10.1021/acs.jcim.5b00538. Epub 2015 Oct 21. J Chem Inf Model. 2015. PMID: 26457994
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors.
Konze KD, Bos PH, Dahlgren MK, Leswing K, Tubert-Brohman I, Bortolato A, Robbason B, Abel R, Bhat S. Konze KD, et al. Among authors: abel r. J Chem Inf Model. 2019 Sep 23;59(9):3782-3793. doi: 10.1021/acs.jcim.9b00367. Epub 2019 Aug 22. J Chem Inf Model. 2019. PMID: 31404495
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization.
Ghanakota P, Bos PH, Konze KD, Staker J, Marques G, Marshall K, Leswing K, Abel R, Bhat S. Ghanakota P, et al. Among authors: abel r. J Chem Inf Model. 2020 Sep 28;60(9):4311-4325. doi: 10.1021/acs.jcim.0c00120. Epub 2020 Jun 19. J Chem Inf Model. 2020. PMID: 32484669
Is Structure-Based Drug Design Ready for Selectivity Optimization?
Albanese SK, Chodera JD, Volkamer A, Keng S, Abel R, Wang L. Albanese SK, et al. Among authors: abel r. J Chem Inf Model. 2020 Dec 28;60(12):6211-6227. doi: 10.1021/acs.jcim.0c00815. Epub 2020 Oct 29. J Chem Inf Model. 2020. PMID: 33119284 Free PMC article.
531 results