Lions and tigers and bears, oh my! Three barriers to progress in computer-aided molecular design

被引：12

作者：

Clark, Robert D. ^{[1
]}

Waldman, Marvin ^{[1
]}

机构：

[1] Simulat Plus Inc, Lancaster, CA 93534 USA

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2012年 / 26卷 / 01期

关键词：

Curation; Drug design; Entropy; Molecular design; Prediction; QSAR; Predictive uncertainty; EMPIRICAL SCORING FUNCTION; BINDING; DYNAMICS;

D O I：

10.1007/s10822-011-9504-3

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The computational chemistry and cheminformatics community faces many challenges to advancing the state of the art. We discuss three of those challenges here: accurately estimating the contribution of entropy to ligand binding; reliably estimating the uncertainties in model predictions for new molecules; and being able to effectively curate the ever-expanding literature and commercial databases needed to build new models.

引用

页码：29 / 34

页数：6

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