title: Integration of virtual screening into the drug discovery process.
abstract: Advances in high-throughput virtual screening using docking, predictive ADME methods and their integration with informatics and high-performance computing are reviewed. Docking approaches have led to the identification of novel active compounds. Predictive ADME methods have improved on selective test sets with broader training sets, though extensive validation is lacking.
authors.affiliation: Computational Drug Design Group, Biogen Idec, Inc, 14 Cambridge Center, Cambridge, MA 02142, USA.
authors.forename: D N
authors.initials: DN
authors.lastname: Chin
authors.forename: C E
authors.initials: CE
authors.lastname: Chuaqui
authors.forename: J
authors.initials: J
authors.lastname: Singh
mesh_terms: D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D016208:Databases, Factual; D046609:Libraries, Digital; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011237:Predictive Value of Tests
chemical_list: D004364:Pharmaceutical Preparations