title: Performance of 3D-database molecular docking studies into homology models.
abstract: The performance of docking studies into protein active sites constructed by homology model building was investigated using CDK2 and factor VIIa screening data sets. When the sequence identity between model and template near the binding site area is greater than approximately 50%, roughly 5 times more active compounds are identified than would be found randomly. This performance is comparable to docking to crystal structures.
authors.affiliation: Deltagen Research Laboratories, 740 Bay Road, Redwood City, California 94063, USA. connie.oshiro@roche.com
authors.forename: Connie
authors.initials: C
authors.lastname: Oshiro
authors.forename: Erin K
authors.initials: EK
authors.lastname: Bradley
authors.forename: John
authors.initials: J
authors.lastname: Eksterowicz
authors.forename: Erik
authors.initials: E
authors.lastname: Evensen
authors.forename: Michelle L
authors.initials: ML
authors.lastname: Lamb
authors.forename: J Kevin
authors.initials: JK
authors.lastname: Lanctot
authors.forename: Santosh
authors.initials: S
authors.lastname: Putta
authors.forename: Robert
authors.initials: R
authors.lastname: Stanton
authors.forename: Peter D J
authors.initials: PD
authors.lastname: Grootenhuis
mesh_terms: D001665:Binding Sites; D042846:CDC2-CDC28 Kinases / Q000737:chemistry*; D020650:Combinatorial Chemistry Techniques; D018360:Crystallography, X-Ray; D051357:Cyclin-Dependent Kinase 2; D016208:Databases, Factual; D005167:Factor VII / Q000737:chemistry*; D008958:Models, Molecular; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship
chemical_list: D005167:Factor VII; D042846:CDC2-CDC28 Kinases; D051357:Cyclin-Dependent Kinase 2