title: Virtual screening: an in silico tool for interlacing the chemical universe with the proteome.
abstract: In silico screening both in the forward (traditional virtual screening) and reverse sense (inverse virtual screening (IVS)) are helpful techniques for interlacing the chemical universe of small molecules with the proteome. The former, which is using a protein structure and a large chemical database, is well-known by the scientific community. We have chosen here to provide an overview on the latter, focusing on validation and target prioritization strategies. By comparing it to complementary or alternative wet-lab approaches, we put IVS in the broader context of chemical genomics, target discovery and drug design. By giving examples from the literature and an own example on how to validate the approach, we provide guidance on the issues related to IVS.
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, 1211 Geneva 4, Switzerland; Computational Biology & Drug Design Group, Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Barcelona, Spain; Institut de Biomedicina de la Universitat de Barcelona (IBUB), Barcelona, Spain. Electronic address: yvonne.westermaier@gmail.com.
authors.forename: Yvonne
authors.initials: Y
authors.lastname: Westermaier
authors.affiliation: Computational Biology & Drug Design Group, Departament de Fisicoquímica, Facultat de Farmàcia, Universitat de Barcelona, Barcelona, Spain; Institut de Biomedicina de la Universitat de Barcelona (IBUB), Barcelona, Spain; Catalan Institution for Research and Advanced Studies (ICREA), Barcelona, Spain. Electronic address: xbarril@ub.edu.
authors.forename: Xavier
authors.initials: X
authors.lastname: Barril
authors.affiliation: School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, 1211 Geneva 4, Switzerland. Electronic address: leonardo.scapozza@unige.ch.
authors.forename: Leonardo
authors.initials: L
authors.lastname: Scapozza
mesh_terms: D055808:Drug Discovery / Q000379:methods / Q000639:trends; D004353:Drug Evaluation, Preclinical / Q000379:methods* / Q000639:trends; D008024:Ligands; D008956:Models, Chemical; D062105:Molecular Docking Simulation; D011506:Proteins / Q000737:chemistry*; D020543:Proteome
chemical_list: D008024:Ligands; D011506:Proteins; D020543:Proteome
keywords: Chemical proteomics; Inverse virtual screening; Molecular docking; Scoring; Target deconvolution; Target discovery; Target prioritization; Validation; Virtual screening