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Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery.
Front Pharmacol. 2022 Feb 21;13:833099. doi: 10.3389/fphar.2022.833099. eCollection 2022.
Front Pharmacol. 2022.
PMID: 35264967
Free PMC article.
General Purpose Structure-Based Drug Discovery Neural Network Score Functions with Human-Interpretable Pharmacophore Maps.
Brown BP, Mendenhall J, Geanes AR, Meiler J.
Brown BP, et al. Among authors: geanes ar.
J Chem Inf Model. 2021 Feb 22;61(2):603-620. doi: 10.1021/acs.jcim.0c01001. Epub 2021 Jan 26.
J Chem Inf Model. 2021.
PMID: 33496578
Free PMC article.
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Ligand-based virtual screen for the discovery of novel M5 inhibitor chemotypes.
Geanes AR, Cho HP, Nance KD, McGowan KM, Conn PJ, Jones CK, Meiler J, Lindsley CW.
Geanes AR, et al.
Bioorg Med Chem Lett. 2016 Sep 15;26(18):4487-4491. doi: 10.1016/j.bmcl.2016.07.071. Epub 2016 Jul 30.
Bioorg Med Chem Lett. 2016.
PMID: 27503678
Free PMC article.
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