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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

B. Brown, O. Vu, A. Geanes, S. Kothiwale, M. Butkiewicz, E. Lowe, Jr, R. Mueller, R. Pape, J. Mendenhall, and J. Meiler. Front. Pharmacol., (February 2022)

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BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open DatabaseJ. Mendenhall, B. Brown, S. Kothiwale, and J. Meiler. Journal of Chemical Information and Modeling, 61 (1): 189--201 (2021)PMID: 33351632.Introduction to the BioChemical Library (BCL): An application-based open-source toolkit for integrated cheminformatics and machine learning in computer-aided drug discoveryB. Brown, O. Vu, A. Geanes, S. Kothiwale, M. Butkiewicz, E. Lowe, Jr, R. Mueller, R. Pape, J. Mendenhall, and J. Meiler. Front. Pharmacol., (February 2022)General purpose structure-based drug discovery neural network score functions with human-interpretable pharmacophore mapsB. Brown, J. Mendenhall, A. Geanes, and J. Meiler. J. Chem. Inf. Model., 61 (2): 603--620 (February 2021)A multitask deep-learning method for predicting membrane associations and secondary structures of proteinsB. Li, J. Mendenhall, J. Capra, and J. Meiler. J. Proteome Res., 20 (8): 4089--4100 (August 2021)Efficient Sampling of Protein Loop Regions Using Conformational Hashing Complemented with Random Coordinate DescentD. del Alamo, A. Fischer, R. Moretti, N. Alexander, J. Mendenhall, N. Hyman, and J. Meiler. Journal of Chemical Theory and Computation, 17 (1): 560--570 (2021)PMID: 33373213.Towards generalizable predictions for G protein-coupled receptor variant expressionC. Kuntz, H. Woods, A. McKee, N. Zelt, J. Mendenhall, J. Meiler, and J. Schlebach. Biophysical Journal, 121 (14): 2712--2720 (2022)

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