title: Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation.
abstract: Bioinformatics and chemoinformatics approaches contribute to the discovery of novel targets, chemical probes, hits, leads and medicinal drugs. A vast repertoire of computational methods has indeed been reported over the years and in this review, I will briefly introduce some concepts and approaches, namely the analysis of potential therapeutic target binding pockets, the preparation of compound collections and virtual screening. An example of application is provided for two proteins acting in the blood coagulation system. Overall, in silico methods have been shown to improve R and D productivity in both, academic settings and in the private sector, if they are integrated in a rational manner with experimental approaches. However, integration of tools and pluridisciplinarity are seldom achieved. Efforts should be done in this direction as pluridisciplinarity and a true acknowledgment of all the contributing actors along the value chain could enhance innovation and reduce skyrocketing costs.
authors.affiliation: UMRS 973 Inserm, université Paris Diderot, Sorbonne Paris Cité, Paris 75013, France; Inserm, U973, 75013 Paris, France. Electronic address: bruno.villoutreix@inserm.fr.
authors.forename: B O
authors.initials: BO
authors.lastname: Villoutreix
mesh_terms: D000925:Anticoagulants / Q000138:chemical synthesis* / Q000494:pharmacology*; D001777:Blood Coagulation / Q000187:drug effects; D019295:Computational Biology; D003198:Computer Simulation; D015195:Drug Design; D006801:Humans
chemical_list: D000925:Anticoagulants
keywords: Binding pockets; Bioinformatics; Bioinformatique; Blood coagulation; Chemoinformatics; Chimiothèque; Chémoinformatique; Coagulation sanguine; Compound collection; Criblage virtuel; Interactions protéine-protéine; Poches de fixation de ligands; Protein-protein interactions; Virtual screening