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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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Approximating conformational Boltzmann distributions with AlphaFold2 predictionsB. Brown, R. Stein, J. Meiler, and H. Mchaourab. (August 2023)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, R. Mueller, R. Pape, J. Mendenhall, and J. Meiler. Frontiers in Pharmacology, (February 2022)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. Journal of Chemical Information and Modeling, 61 (2): 603â620 (January 2021)BCL::Conf: Improved open-source knowledge-based conformation sampling using the Crystallography Open DatabaseJ. Mendenhall, B. Brown, S. Kothiwale, and J. Meiler. J. Chem. Inf. Model., 61 (1): 189--201 (January 2021)Computational identification of HCV neutralizing antibodies with a common HCDR3 disulfide bond motif in the antibody repertoires of infected individualsN. Bozhanova, A. Flyak, B. Brown, S. Ruiz, J. Salas, S. Rho, R. Bombardi, L. Myers, C. Soto, J. Bailey and 3 other author(s). Nat. Commun., 13 (1): 3178 (June 2022)Approximating Projections of Conformational Boltzmann Distributions with AlphaFold2 Predictions: Opportunities and LimitationsB. Brown, R. Stein, J. Meiler, and H. Mchaourab. Journal of Chemical Theory and Computation, 20 (3): 1434â1447 (January 2024)Computer-Aided Design and Biological Evaluation of Diazaspirocyclic D4R AntagonistsC. Jones, B. Brown, D. Schultz, J. Engers, V. Kramlinger, J. Meiler, and C. Lindsley. ACS Chemical Neuroscience, 15 (12): 2396â2407 (June 2024)

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