title: Integrating virtual screening and combinatorial chemistry for accelerated drug discovery.
abstract: Virtual screening is increasingly being used in drug discovery programs with a growing number of successful applications. Experimental methodologies developed to speed up the drug discovery processes include high-throughput screening and combinatorial chemistry. The complementarities between computational and experimental screenings have been recognized and reviewed in the literature. Computational methods have also been used in the combinatorial chemistry field, in particular in library design. However, the integration of computational and combinatorial chemistry screenings has been attempted only recently. Combinatorial libraries (experimental or virtual) represent a notable source of chemically related compounds. Advances in combinatorial chemistry and deconvolution strategies, have enabled the rapid exploration of novel and dense regions in the chemical space. The present review is focused on the integration of virtual and experimental screening of combinatorial libraries. Applications of virtual screening to discover novel anticancer agents and our ongoing efforts towards the integration of virtual screening and combinatorial chemistry are also discussed.
authors.affiliation: Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, FL 34987, USA.
authors.forename: Fabian
authors.initials: F
authors.lastname: López-Vallejo
authors.forename: Thomas
authors.initials: T
authors.lastname: Caulfield
authors.forename: Karina
authors.initials: K
authors.lastname: Martínez-Mayorga
authors.forename: Marc A
authors.initials: MA
authors.lastname: Giulianotti
authors.forename: Adel
authors.initials: A
authors.lastname: Nefzi
authors.forename: Richard A
authors.initials: RA
authors.lastname: Houghten
authors.forename: Jose L
authors.initials: JL
authors.lastname: Medina-Franco
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D008958:Models, Molecular; D009369:Neoplasms / Q000188:drug therapy; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000970:Antineoplastic Agents; D054852:Small Molecule Libraries