Rethinking 3D-QSAR.
The average error of pIC50 prediction reported for 140 structures in make-and-test applications of topomer CoMFA by four discovery organizations is 0.5. This remarkable accuracy can be understood to result from a topomer pose's goal of generating field differences only at lattice intersections adjacent to intended structural change.
Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA. cramer@tripos.com
Richard D
RD
Cramer
D055808:Drug Discovery; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012984:Software