QSAR modeling: a new open source computational package to generate and validate QSAR models

Quimica nova

Ferreira, Márcia M. C.¹  Martins, João Paulo A.¹ 

[1] Universidade Estadual de Campinas, Campinas, Brasil

关键词: QSAR models;    OPS variable selection;    outlier detection.;   

DOI  :  10.1590/S0100-40422013000400013

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

QSAR modeling is a novel computer program developed to generate and validate QSAR or QSPR (quantitative structure- activity or property relationships) models. With QSAR modeling, users can build partial least squares (PLS) regression models, perform variable selection with the ordered predictors selection (OPS) algorithm, and validate models by using y-randomization and leave-N-out cross validation. An additional new feature is outlier detection carried out by simultaneous comparison of sample leverage with the respective Studentized residuals. The program was developed using Java version 6, and runs on any operating system that supports Java Runtime Environment version 6. The use of the program is illustrated. This program is available for download at lqta.iqm.unicamp.br.

【 授权许可】

CC BY