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Clustering Protein Binding Pockets and Identifying Potential Drug Interactions: A Novel Ligand-Based Featurization Method.
Stevenson GA, Kirshner D, Bennion BJ, Yang Y, Zhang X, Zemla A, Torres MW, Epstein A, Jones D, Kim H, Bennett WFD, Wong SE, Allen JE, Lightstone FC. Stevenson GA, et al. Among authors: allen je. J Chem Inf Model. 2023 Nov 13;63(21):6655-6666. doi: 10.1021/acs.jcim.3c00722. Epub 2023 Oct 17. J Chem Inf Model. 2023. PMID: 37847557 Free PMC article.
AMPL: A Data-Driven Modeling Pipeline for Drug Discovery.
Minnich AJ, McLoughlin K, Tse M, Deng J, Weber A, Murad N, Madej BD, Ramsundar B, Rush T, Calad-Thomson S, Brase J, Allen JE. Minnich AJ, et al. Among authors: allen je. J Chem Inf Model. 2020 Apr 27;60(4):1955-1968. doi: 10.1021/acs.jcim.9b01053. Epub 2020 Apr 16. J Chem Inf Model. 2020. PMID: 32243153 Free PMC article.
Machine Learning Models to Predict Inhibition of the Bile Salt Export Pump.
McLoughlin KS, Jeong CG, Sweitzer TD, Minnich AJ, Tse MJ, Bennion BJ, Allen JE, Calad-Thomson S, Rush TS, Brase JM. McLoughlin KS, et al. Among authors: allen je. J Chem Inf Model. 2021 Feb 22;61(2):587-602. doi: 10.1021/acs.jcim.0c00950. Epub 2021 Jan 27. J Chem Inf Model. 2021. PMID: 33502191
Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline.
Lau EY, Negrete OA, Bennett WFD, Bennion BJ, Borucki M, Bourguet F, Epstein A, Franco M, Harmon B, He S, Jones D, Kim H, Kirshner D, Lao V, Lo J, McLoughlin K, Mosesso R, Murugesh DK, Saada EA, Segelke B, Stefan MA, Stevenson GA, Torres MW, Weilhammer DR, Wong S, Yang Y, Zemla A, Zhang X, Zhu F, Allen JE, Lightstone FC. Lau EY, et al. Among authors: allen je. Front Mol Biosci. 2021 Jul 9;8:678701. doi: 10.3389/fmolb.2021.678701. eCollection 2021. Front Mol Biosci. 2021. PMID: 34327214 Free PMC article.
568 results