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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

The rampant increase of public bioactivity databases has fostered the development of computational chemogenomics methodologies to evaluate potential ligand-target interactions (polypharmacology) both in a qualitative and quantitative way. Bayesian target prediction algorithms predict the probability...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Paricharak, Shardul, Cortés-Ciriano, Isidro, IJzerman, Adriaan P, Malliavin, Thérèse E, Bender, Andreas
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4413554/
https://ncbi.nlm.nih.gov/pubmed/25926892
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-015-0063-9
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