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Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets., и . Journal of Chemical Information and Computer Sciences, 39 (6): 1211-1225 (1999)Quantum Mechanics-Based Properties for 3D-QSAR., , , , и . J. Chem. Inf. Model., 53 (6): 1486-1502 (2013)Quantum-mechanics-based molecular interaction fields for 3D-QSAR., , , , и . J. Cheminformatics, 6 (S-1): 10 (2014)3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions., , , , , и . Journal of Chemical Information and Modeling, 52 (9): 2441-2453 (2012)Integrating Reaction Schemes, Reagent Databases, and Virtual Libraries into Fragment-Based Design by Reinforcement Learning., , , и . J. Chem. Inf. Model., 63 (18): 5709-5726 (сентября 2023)Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets., , и . J. Chem. Inf. Model., 59 (3): 1253-1268 (2019)Interpretation of Structure-Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence., , , , и . J. Chem. Inf. Model., 62 (3): 447-462 (2022)Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations., , , и . J. Chem. Inf. Model., 60 (3): 1432-1444 (2020)Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks., , , , и . J. Chem. Inf. Model., 60 (12): 6120-6134 (2020)Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived Free Energy Densities: Application to Protein Binding Sites and Ligand Series., , , , , и . J. Chem. Inf. Model., 57 (7): 1652-1666 (июля 2017)