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Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
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Bridging Chemical and Biological Data: Implications for Pharmaceutical Drug Discovery
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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
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Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets
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Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries
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From in silico target prediction to multi-target drug design: Current databases, methods and applications
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Bayesian methods in virtual screening and chemical biology.
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How similar are those molecules after all? Use two descriptors and you will have three different answers.
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Virtual activity profiling of bioactive molecules by 1D fingerprinting
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Nonsubjective clustering scheme for multiconformer databases
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Scaffold diversity analysis using scaffold retrieval curves and an entropy-based measure
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Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble
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A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization.
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Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases.
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DATABASES Compound bioactivities go public
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Mining protein dynamics from sets of crystal structures using “consensus structures”
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