Virtual screening and QSAR formulations for crystal chemistry

被引：36

作者：

Suh, CW ^{[1
]}

Rajan, K

机构：

[1] Rensselaer Polytech Inst, CoSMIC, Dept Mat Sci & Engn, Troy, NY USA

[2] Rensselaer Polytech Inst, CoSMIC, Informat Technol Program, Troy, NY USA

来源：

QSAR & COMBINATORIAL SCIENCE | 2005年 / 24卷 / 01期

关键词：

ab-initio; crystal chemistry; modulus; partial least squares (PLS); QSAR;

D O I：

10.1002/qsar.200420057

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In this paper, we demonstrate how partial least squares multivariate analysis can be used to develop a Quantitative Structure-Activity Relationship (QSAR). The analysis is applied to the prediction of bulk modulus based on a combinatorial analysis of crystalchemistry descriptors used in ab-initio calculations. The value of developing these QSAR formulations based on theoretical calculations is discussed in the context of its value as a screening tool for "virtual" compounds and chemistry.

引用

页码：114 / 119

页数：6