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Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs.

, , , and . Journal of Chemical Information and Modeling, 53 (3): 623-637 (2013)

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Encoding Protein-Ligand Interaction Patterns in Fingerprints and Graphs., , , and . Journal of Chemical Information and Modeling, 53 (3): 623-637 (2013)Comparison and Druggability Prediction of Protein-Ligand Binding Sites from Pharmacophore-Annotated Cavity Shapes., , , and . J. Chem. Inf. Model., 52 (8): 2287-2299 (2012)sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements., and . J. Chem. Inf. Model., 54 (7): 1908-1918 (2014)Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints., and . Journal of Chemical Information and Modeling, 47 (1): 195-207 (2007)Enhancing the Accuracy of Chemogenomic Models with a Three-Dimensional Binding Site Kernel., and . Journal of Chemical Information and Modeling, 51 (7): 1593-1603 (2011)Beware of Machine Learning-Based Scoring Functions - On the Danger of Developing Black Boxes., , and . Journal of Chemical Information and Modeling, 54 (10): 2807-2815 (2014)sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank., , , , , and . Journal of Chemical Information and Modeling, 46 (2): 717-727 (2006)Protein–Ligand-Based Pharmacophores: Generation and Utility Assessment in Computational Ligand Profiling, , , , , and . Journal of Chemical Information and Modeling, 52 (4): 943-955 (2012)PMID: 22480372.sc-PDB: a 3D-database of ligandable binding sites - 10 years on., , , and . Nucleic Acids Res., 43 (Database-Issue): 399-404 (2015)