Assessment of a Cambridge Structural Database-driven overlay program.
We recently published an improved methodology for overlaying multiple flexible ligands and an extensive data set for validating pharmacophore programs. Here, we combine these two developments and present evidence of the effectiveness of the new overlay methodology at predicting correct superimpositions for systems with varying levels of complexity. The overlay program was able to generate correct predictions for 95%, 73%, and 39% of systems classified as easy, moderate, and hard, respectively.
Cambridge Crystallographic Data Centre , 12 Union Road, Cambridge CB2 1EZ, United Kingdom.
Ilenia
I
Giangreco
Tjelvar S G
TS
Olsson
Jason C
JC
Cole
Martin J
MJ
Packer
D047390:Casein Kinase II / Q000378:metabolism; D062313:Databases, Pharmaceutical; D055808:Drug Discovery / Q000379:methods*; D008958:Models, Molecular; D008968:Molecular Conformation; D018161:Receptors, Mineralocorticoid / Q000378:metabolism; D014568:Urokinase-Type Plasminogen Activator / Q000378:metabolism
D018161:Receptors, Mineralocorticoid; D047390:Casein Kinase II; D014568:Urokinase-Type Plasminogen Activator