Combining bioinformatics, chemoinformatics and experimental approaches to design chemical probes: Applications in the field of blood coagulation

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,...

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Veröffentlicht in:Annales pharmaceutiques françaises Jg. 74; H. 4; S. 253
1. Verfasser: Villoutreix, B O
Format: Journal Article
Sprache:Englisch
Veröffentlicht: France 01.07.2016
Schlagworte:
Anticoagulants - chemical synthesis
Anticoagulants - pharmacology
Blood Coagulation - drug effects
Computational Biology
Computer Simulation
Drug Design
Humans
Blood coagulation
Virtual screening
Compound collection
Chemoinformatics
Bioinformatique
Poches de fixation de ligands
Protein-protein interactions
Binding pockets
Chimiothèque
Criblage virtuel
Interactions protéine-protéine
Chémoinformatique
Bioinformatics
Coagulation sanguine
ISSN:0003-4509
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Zusammenfassung: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.
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ISSN:0003-4509
DOI:10.1016/j.pharma.2016.03.006