title: Established and emerging trends in computational drug discovery in the structural genomics era.
abstract: Bioinformatics and chemoinformatics approaches contribute to hit discovery, hit-to-lead optimization, safety profiling, and target identification and enhance our overall understanding of the health and disease states. A vast repertoire of computational methods has been reported and increasingly combined in order to address more and more challenging targets or complex molecular mechanisms in the context of large-scale integration of structure and bioactivity data produced by private and public drug research. This review explores some key computational methods directly linked to drug discovery and chemical biology with a special emphasis on compound collection preparation, virtual screening, protein docking, and systems pharmacology. A list of generally freely available software packages and online resources is provided, and examples of successful applications are briefly commented upon.
authors.affiliation: Center for Biological Sequences Analysis, Department of Systems Biology, Technical University of Denmark, 2800 Kongens Lyngby, Denmark.
authors.forename: Olivier
authors.initials: O
authors.lastname: Taboureau
authors.forename: Jonathan B
authors.initials: JB
authors.lastname: Baell
authors.forename: Juan
authors.initials: J
authors.lastname: Fernández-Recio
authors.forename: Bruno O
authors.initials: BO
authors.lastname: Villoutreix
mesh_terms: D019295:Computational Biology; D003198:Computer Simulation; D055808:Drug Discovery / Q000639:trends; D014644:Genetic Variation; D023281:Genomics; D006801:Humans; D008024:Ligands; D025941:Protein Interaction Mapping; D011506:Proteins / Q000737:chemistry / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins