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Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

Y. Liu, Y. Wang, O. Vu, R. Moretti, B. Bodenheimer, J. Meiler, and T. Derr. Proceedings of the AAAI Conference on Artificial Intelligence, 37 (12): 14356â14364 (June 2023)
DOI: 10.1609/aaai.v37i12.26679

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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 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)BCL::Mol2Dâa robust atom environment descriptor for QSAR modeling and lead optimizationO. Vu, J. Mendenhall, D. Altarawy, and J. Meiler. Journal of Computer-Aided Molecular Design, 33 (5): 477â486 (April 2019)Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug DiscoveryY. Liu, Y. Wang, O. Vu, R. Moretti, B. Bodenheimer, J. Meiler, and T. Derr. Proceedings of the AAAI Conference on Artificial Intelligence, 37 (12): 14356â14364 (June 2023)

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Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

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copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery

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Interpretable Chirality-Aware Graph Neural Network for Quantitative Structure Activity Relationship Modeling in Drug Discovery