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Substructure Mining Using Elaborate Chemical Representation.

, , , , and . Journal of Chemical Information and Modeling, 46 (2): 597-605 (2006)

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Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules., , , , and . J. Cheminformatics, (2015)Substructure Mining Using Elaborate Chemical Representation., , , , and . Journal of Chemical Information and Modeling, 46 (2): 597-605 (2006)Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening., , , , and . Journal of Chemical Information and Modeling, 56 (10): 2053-2060 (2016)Substructure Mining of GPCR Ligands Reveals Activity-Class Specific Functional Groups in an Unbiased Manner., , , and . Journal of Chemical Information and Modeling, 49 (2): 348-360 (2009)Using data mining to improve mutation in a tool for molecular evolution., , and . Congress on Evolutionary Computation, page 314-321. IEEE, (2005)A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization., , , , , , , , and . BMC Bioinformatics, (2010)Selecting an Optimal Number of Binding Site Waters To Improve Virtual Screening Enrichments Against the Adenosine A2A Receptor., , , , and . Journal of Chemical Information and Modeling, 54 (6): 1737-1746 (2014)TreeSOM: Cluster analysis in the self-organizing map., , and . Neural Networks, 19 (6-7): 935-949 (2006)Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets., , , , , , , and . J. Cheminformatics, (2013)Enhancing search space diversity in multi-objective evolutionary drug molecule design using niching., , , , , , and . GECCO, page 217-224. ACM, (2009)