Proteochemometrics (PCM) with ’camb’ Chemistry Aware Model Builder
نویسندگان
چکیده
Chemistry Aware Model Builder Isidro Cortes-Ciriano∗1,5, Daniel S. Murrell†2,5, Gerard J. P. van Westen, Ian P. Stott, Andreas Bender, Therese E. Malliavin, and Robert C. Glen Unite de Bioinformatique Structurale, Institut Pasteur and CNRS UMR 3825, Structural Biology and Chemistry Department, 25-28, rue Dr. Roux, 75 724 Paris, France. Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge, United Kingdom. ChEMBL Group, European Molecular Biology Laboratory European Bioinformatics Institute, Wellcome Trust Genome Campus, CB10 1SD, Hinxton, Cambridge, UK. Unilever Research, Bebington, UK. Equal contributors
منابع مشابه
Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules
BACKGROUND In silico predictive models have proved to be valuable for the optimisation of compound potency, selectivity and safety profiles in the drug discovery process. RESULTS camb is an R package that provides an environment for the rapid generation of quantitative Structure-Property and Structure-Activity models for small molecules (including QSAR, QSPR, QSAM, PCM) and is aimed at both a...
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