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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: leswing k. 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
High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations.
Dajnowicz S, Agarwal G, Stevenson JM, Jacobson LD, Ramezanghorbani F, Leswing K, Friesner RA, Halls MD, Abel R. Dajnowicz S, et al. Among authors: leswing k. J Phys Chem B. 2022 Aug 25;126(33):6271-6280. doi: 10.1021/acs.jpcb.2c03746. Epub 2022 Aug 16. J Phys Chem B. 2022. PMID: 35972463
Efficient Exploration of Chemical Space with Docking and Deep Learning.
Yang Y, Yao K, Repasky MP, Leswing K, Abel R, Shoichet BK, Jerome SV. Yang Y, et al. Among authors: leswing k. J Chem Theory Comput. 2021 Nov 9;17(11):7106-7119. doi: 10.1021/acs.jctc.1c00810. Epub 2021 Sep 30. J Chem Theory Comput. 2021. PMID: 34592101
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: leswing k. 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
Epik: pKa and Protonation State Prediction through Machine Learning.
Johnston RC, Yao K, Kaplan Z, Chelliah M, Leswing K, Seekins S, Watts S, Calkins D, Chief Elk J, Jerome SV, Repasky MP, Shelley JC. Johnston RC, et al. Among authors: leswing k. J Chem Theory Comput. 2023 Apr 25;19(8):2380-2388. doi: 10.1021/acs.jctc.3c00044. Epub 2023 Apr 6. J Chem Theory Comput. 2023. PMID: 37023332
12 results