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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: bos ph. 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
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: bos ph. 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
Discovery of a Novel Mutant-Selective Epidermal Growth Factor Receptor Inhibitor Using an In Silico Enabled Drug Discovery Platform.
Igawa H, Konst ZA, Therrien E, Shelley M, Koldsø H, Bos PH, Negri A, Verras A, Guo J, Dahlgren MK, Levinson A, Parr BT, Kurhade SE, Latthe P, Shetty R, Santhanakrishnan S, Amberg-Johnson K, Futran AS, Atsriku C, Pelletier RD, Liu Z, Bell JA, Bhat S, Svensson M, Gerasyuto AI. Igawa H, et al. Among authors: bos ph. J Med Chem. 2024 Dec 26;67(24):21811-21840. doi: 10.1021/acs.jmedchem.4c01405. Epub 2024 Dec 12. J Med Chem. 2024. PMID: 39666597
Development of MAP4 Kinase Inhibitors as Motor Neuron-Protecting Agents.
Bos PH, Lowry ER, Costa J, Thams S, Garcia-Diaz A, Zask A, Wichterle H, Stockwell BR. Bos PH, et al. Cell Chem Biol. 2019 Dec 19;26(12):1703-1715.e37. doi: 10.1016/j.chembiol.2019.10.005. Epub 2019 Oct 31. Cell Chem Biol. 2019. PMID: 31676236 Free PMC article.
Multivalent Small-Molecule Pan-RAS Inhibitors.
Welsch ME, Kaplan A, Chambers JM, Stokes ME, Bos PH, Zask A, Zhang Y, Sanchez-Martin M, Badgley MA, Huang CS, Tran TH, Akkiraju H, Brown LM, Nandakumar R, Cremers S, Yang WS, Tong L, Olive KP, Ferrando A, Stockwell BR. Welsch ME, et al. Among authors: bos ph. Cell. 2017 Feb 23;168(5):878-889.e29. doi: 10.1016/j.cell.2017.02.006. Cell. 2017. PMID: 28235199 Free PMC article.
22 results