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Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo.
Suruzhon M, Bodnarchuk MS, Ciancetta A, Wall ID, Essex JW. Suruzhon M, et al. Among authors: wall id. J Chem Theory Comput. 2022 Jun 14;18(6):3894-3910. doi: 10.1021/acs.jctc.1c01198. Epub 2022 May 19. J Chem Theory Comput. 2022. PMID: 35588256 Free PMC article.
ProtoCaller: Robust Automation of Binding Free Energy Calculations.
Suruzhon M, Senapathi T, Bodnarchuk MS, Viner R, Wall ID, Barnett CB, Naidoo KJ, Essex JW. Suruzhon M, et al. Among authors: wall id. J Chem Inf Model. 2020 Apr 27;60(4):1917-1921. doi: 10.1021/acs.jcim.9b01158. Epub 2020 Mar 26. J Chem Inf Model. 2020. PMID: 32092258
Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
Humphreys PG, Anderson NA, Bamborough P, Baxter A, Chung CW, Cookson R, Craggs PD, Dalton T, Fournier JCL, Gordon LJ, Gray HF, Gray MW, Gregory R, Hirst DJ, Jamieson C, Jones KL, Kessedjian H, Lugo D, McGonagle G, Patel VK, Patten C, Poole DL, Prinjha RK, Ramirez-Molina C, Rioja I, Seal G, Stafford KAJ, Shah RR, Tape D, Theodoulou NH, Tomlinson L, Ukuser S, Wall ID, Wellaway N, White G. Humphreys PG, et al. Among authors: wall id. J Med Chem. 2022 Nov 24;65(22):15174-15207. doi: 10.1021/acs.jmedchem.2c01102. Epub 2022 Nov 15. J Med Chem. 2022. PMID: 36378954
36 results