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Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects., , , , , , , , , и 27 other автор(ы). J. Chem. Inf. Model., 60 (11): 5457-5474 (2020)Context-enriched molecule representations improve few-shot drug discovery., , , , , , и . ICLR, OpenReview.net, (2023)BALI: Automatic Assignment of Bond and Atom Types for Protein Ligands in the Brookhaven Protein Databank., , и . Journal of Chemical Information and Computer Sciences, 37 (4): 774-778 (1997)ReLiBase - An Object-Oriented Comprehensive Receptor/Ligand Database., , , , и . German Conference on Bioinformatics, стр. 35-39. (1996)Integrated bioinformatics application for automated target discovery., и . J. Assoc. Inf. Sci. Technol., 56 (5): 483-492 (2005)Coupling Matched Molecular Pairs with Machine Learning for Virtual Compound Optimization., , , и . J. Chem. Inf. Model., 57 (12): 3079-3085 (декабря 2017)Interpretable Deep Learning in Drug Discovery., , , , и . CoRR, (2019)Avoiding hERG-liability in drug design via synergetic combinations of different (Q)SAR methodologies and data sources: a case study in an industrial setting., , , , и . J. Cheminformatics, 11 (1): 9:1-9:13 (2019)