IcePick:: A flexible surface-based system for molecular diversity

被引：42

作者：

Mount, J ^{[1
]}

Ruppert, J ^{[1
]}

Welch, W ^{[1
]}

Jain, AN ^{[1
]}

机构：

[1] Axys Pharmaceut, S San Francisco, CA 94080 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 1999年 / 42卷 / 01期

关键词：

D O I：

10.1021/jm970775r

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

IcePick is a system for computationally selecting diverse sets of molecules. It computes the dissimilarity of the surface-accessible features of two molecules, taking into account conformational flexibility. Then, the intrinsic diversity of an entire set of molecules is calculated from a spanning tree over the pairwise dissimilarities. IcePick's dissimilarity measure is compared against traditional 2D topological approaches, and the spanning tree diversity measure is compared against commonly used variance techniques. The method has proven easy to implement and is fast enough to be used in selection of reactants for numerous production-sized combinatorial libraries.

引用

页码：60 / 66

页数：7

共 40 条

[1] Stochastic algorithms for maximizing molecular diversity [J].