title: Tools for in silico target fishing.
abstract: Computational target fishing methods are designed to identify the most probable target of a query molecule. This process may allow the prediction of the bioactivity of a compound, the identification of the mode of action of known drugs, the detection of drug polypharmacology, drug repositioning or the prediction of the adverse effects of a compound. The large amount of information regarding the bioactivity of thousands of small molecules now allows the development of these types of methods. In recent years, we have witnessed the emergence of many methods for in silico target fishing. Most of these methods are based on the similarity principle, i.e., that similar molecules might bind to the same targets and have similar bioactivities. However, the difficult validation of target fishing methods hinders comparisons of the performance of each method. In this review, we describe the different methods developed for target prediction, the bioactivity databases most frequently used by these methods, and the publicly available programs and servers that enable non-specialist users to obtain these types of predictions. It is expected that target prediction will have a large impact on drug development and on the functional food industry.
authors.affiliation: Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Tarragona, Catalonia, Spain.
authors.forename: Adrià
authors.initials: A
authors.lastname: Cereto-Massagué
authors.affiliation: Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Tarragona, Catalonia, Spain.
authors.forename: María José
authors.initials: MJ
authors.lastname: Ojeda
authors.affiliation: Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Tarragona, Catalonia, Spain.
authors.forename: Cristina
authors.initials: C
authors.lastname: Valls
authors.affiliation: Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Tarragona, Catalonia, Spain.
authors.forename: Miquel
authors.initials: M
authors.lastname: Mulero
authors.affiliation: Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Tarragona, Catalonia, Spain; Centre Tecnològic de Nutrició i Salut (CTNS), TECNIO, Reus, Spain.
authors.forename: Gerard
authors.initials: G
authors.lastname: Pujadas
authors.affiliation: Group of Cheminformatics & Nutrition, Biochemistry and Biotechnology Department, Universitat Rovira i Virgili (URV), Tarragona, Catalonia, Spain; Centre Tecnològic de Nutrició i Salut (CTNS), TECNIO, Reus, Spain. Electronic address: santi.garcia-vallve@urv.cat.
authors.forename: Santiago
authors.initials: S
authors.lastname: Garcia-Vallve
mesh_terms: D003198:Computer Simulation; D062126:Databases, Chemical; D055808:Drug Discovery / Q000379:methods*; D058492:Drug Repositioning; D012984:Software
keywords: Computational target fishing; Drug repositioning; Drug research; Functional foods; Polypharmacology; Reverse screening