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Rosetta's predictive ability for low-affinity ligand binding in fragment-based drug discovery

E. Okwei, S. Smith, B. Bender, B. Allison, S. Ganguly, A. Geanes, X. Zhang, K. Ledwitch, and J. Meiler. Biochemistry, 62 (3): 700--709 (February 2023)

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Rosetta's predictive ability for low-affinity ligand binding in fragment-based drug discoveryE. Okwei, S. Smith, B. Bender, B. Allison, S. Ganguly, A. Geanes, X. Zhang, K. Ledwitch, and J. Meiler. Biochemistry, 62 (3): 700--709 (February 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)3D Deep Learning for Biological Function Prediction from Physical FieldsV. Golkov, M. Skwark, A. Mirchev, G. Dikov, A. Geanes, J. Mendenhall, J. Meiler, and D. Cremers. 2020 International Conference on 3D Vision (3DV), (November 2020)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)Ligand-based virtual screen for the discovery of novel M5 inhibitor chemotypesA. Geanes, H. Cho, K. Nance, K. McGowan, P. Conn, C. Jones, J. Meiler, and C. Lindsley. Bioorganic & Medicinal Chemistry Letters, 26 (18): 4487â4491 (September 2016)

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Rosetta's predictive ability for low-affinity ligand binding in fragment-based drug discovery

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copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Rosetta's predictive ability for low-affinity ligand binding in fragment-based drug discovery

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Rosetta's predictive ability for low-affinity ligand binding in fragment-based drug discovery