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Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors.

, , , , , and . J. Chem. Inf. Model., 52 (4): 1015-1026 (2012)

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Prediction of Human Liver Microsomal Stability with Machine Learning., , and . IC-AI, page 784-786. CSREA Press, (2008)High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning., , , , , , , , , and 7 other author(s). J. Chem. Inf. Model., 60 (7): 3361-3368 (2020)AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data., , , , , , and . J. Cheminformatics, 15 (1): 120 (December 2023)Prediction of Ligand-Induced Structural Polymorphism of Receptor Interaction Sites Using Machine Learning., , , , , , and . J. Chem. Inf. Model., 53 (3): 704-716 (2013)Force-field parametrization based on radial and energy distribution functions., , , and . J. Comput. Chem., 40 (29): 2577-2585 (2019)Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search., , , , , and . J. Chem. Inf. Model., 62 (22): 5351-5360 (2022)FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method., , , , , , , , , and 8 other author(s). J. Chem. Inf. Model., 61 (2): 777-794 (2021)kGCN: a graph-based deep learning framework for chemical structures., , , , , and . J. Cheminformatics, 12 (1): 32 (2020)Bioisostere Identification by Determining the Amino Acid Binding Preferences of Common Chemical Fragments., , and . J. Chem. Inf. Model., 57 (12): 2938-2947 (December 2017)Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening., , and . Journal of Chemical Information and Modeling, 50 (1): 170-185 (2010)