Performance of 3D-database molecular docking studies into homology models.
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.
Oshiro
Connie
C
Deltagen Research Laboratories, 740 Bay Road, Redwood City, California 94063, USA. connie.oshiro@roche.com
Bradley
Erin K
EK
Eksterowicz
John
J
Evensen
Erik
E
Lamb
Michelle L
ML
Lanctot
J Kevin
JK
Putta
Santosh
S
Stanton
Robert
R
Grootenhuis
Peter D J
PD
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
D005167:Factor VII; D042846:CDC2-CDC28 Kinases; D051357:Cyclin-Dependent Kinase 2