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Target prediction utilising negative bioactivity data covering large chemical spaceTransporter assays and assay ontologies: useful tools for drug discoveryAnnotating Human P-Glycoprotein Bioassay Data11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.BIGCHEM: Challenges and Opportunities for Big Data Analysis in ChemistryExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomicsThe Role of Historical Bioactivity Data in the Deconvolution of Phenotypic Screens.Using the BioAssay Ontology for analyzing high-throughput screening data.Prediction of CNS activity of compound libraries using substructure analysis.Does 'Big Data' exist in medicinal chemistry, and if so, how can it be harnessed?Open PHACTS computational protocols for in silico target validation of cellular phenotypic screens: knowing the knowns.Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening.Comparison of molecular fingerprint methods on the basis of biological profile data.ProSAR: a new methodology for combinatorial library design.Combinatorial library design from reagent pharmacophore fingerprints.Minimum information about a bioactive entity (MIABE).Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: Bridging the Gap between Quantum Chemistry and Molecular Simulations.Investigating Pharmacological Similarity by Charting Chemical Space.An Investigation of the Relationship Between Molecular Topology and CYP3A4 Inhibition for Drug-like Compounds.Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection.Heart regeneration: opportunities and challenges for drug discovery with novel chemical and therapeutic methods or agents.On the Integration of In Silico Drug Design Methods for Drug Repurposing.Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets.Mining Molecular Pharmacological Effects from Biomedical Text: a Case Study for Eliciting Anti-Obesity/Diabetes Effects of Chemical Compounds.In silico prediction of unbound brain-to-plasma concentration ratio using machine learning algorithms.Exploring in silico prediction of the unbound brain-to-plasma drug concentration ratio: model validation, renewal, and interpretation.Ligand-based target prediction with signature fingerprints.Orthologue chemical space and its influence on target prediction.Molecular de-novo design through deep reinforcement learning.Erratum to: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics.Characterization of a conserved structural determinant controlling protein kinase sensitivity to selective inhibitors.Systematic exploration of dual-acting modulators from a combined medicinal chemistry and biology perspective.Investigation of the influence of molecular topology on ligand binding.Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations.Multifingerprint based similarity searches for targeted class compound selection.HTS explorer.Molecular topology analysis of the differences between drugs, clinical candidate compounds, and bioactive molecules.Beyond size, ionization state, and lipophilicity: influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds.Introduction to Pharmaceutical BioinformaticsInnovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
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