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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: bhat s. 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: bhat s. 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
AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors.
Bos PH, Houang EM, Ranalli F, Leffler AE, Boyles NA, Eyrich VA, Luria Y, Katz D, Tang H, Abel R, Bhat S. Bos PH, et al. Among authors: bhat s. J Chem Inf Model. 2022 Apr 25;62(8):1905-1915. doi: 10.1021/acs.jcim.2c00072. Epub 2022 Apr 13. J Chem Inf Model. 2022. PMID: 35417149
AutoDesigner - Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors.
Bos PH, Ranalli F, Flood E, Watts S, Inoyama D, Knight JL, Clark AJ, Placzeck A, Wang J, Gerasyuto AI, Silvergleid S, Yin W, Sun S, Abel R, Bhat S. Bos PH, et al. Among authors: bhat s. J Chem Inf Model. 2024 Oct 14;64(19):7513-7524. doi: 10.1021/acs.jcim.4c01031. Epub 2024 Oct 3. J Chem Inf Model. 2024. PMID: 39360587
Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.
Tang H, Jensen K, Houang E, McRobb FM, Bhat S, Svensson M, Bochevarov A, Day T, Dahlgren MK, Bell JA, Frye L, Skene RJ, Lewis JH, Osborne JD, Tierney JP, Gordon JA, Palomero MA, Gallati C, Chapman RSL, Jones DR, Hirst KL, Sephton M, Chauhan A, Sharpe A, Tardia P, Dechaux EA, Taylor A, Waddell RD, Valentine A, Janssens HB, Aziz O, Bloomfield DE, Ladha S, Fraser IJ, Ellard JM. Tang H, et al. Among authors: bhat s. J Med Chem. 2022 May 12;65(9):6775-6802. doi: 10.1021/acs.jmedchem.2c00118. Epub 2022 Apr 28. J Med Chem. 2022. PMID: 35482677
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: bhat s. J Med Chem. 2024 Dec 12. doi: 10.1021/acs.jmedchem.4c01405. Online ahead of print. J Med Chem. 2024. PMID: 39666597
Non-V600E BRAF mutations and treatment for Hairy Cell Leukemia.
Arons E, Tai CH, Suraj J, Liu Y, Day CP, Raffeld M, Xi L, Gould M, Shpilman ID, Oakes CC, Bhat SA, Grever MR, Jones D, Rogers KA, Wang HW, Yuan CM, Sahinalp SC, Kreitman RJ. Arons E, et al. Among authors: bhat sa. Blood. 2024 Dec 24:blood.2024026894. doi: 10.1182/blood.2024026894. Online ahead of print. Blood. 2024. PMID: 39719040
2,191 results