Results
Title

Rethinking 3D-QSAR.

Authors

Cramer, Richard

Abstract

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.

Subjects

DRUG development; QSAR models; COMPUTER-aided design; CHEMICAL structure; BIOLOGICAL assay

Publication

Journal of Computer-Aided Molecular Design, 2011, Vol 25, Issue 3, p197

ISSN

0920-654X

Publication type

Academic Journal

DOI

10.1007/s10822-010-9403-z