重新思考 3D-QSAR。
Rethinking 3D-QSAR.
机构信息
Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA.
出版信息
J Comput Aided Mol Des. 2011 Mar;25(3):197-201. doi: 10.1007/s10822-010-9403-z. Epub 2010 Nov 26.
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.
摘要
四个发现机构在 topomer CoMFA 的制作和测试应用中，对 140 个结构的 pIC50 预测平均误差为 0.5。这种显著的准确性可以理解为，topomer 构象的目标是仅在与预期结构变化相邻的晶格交点处产生场差异。
Zotero 插件