QSAR modeling: where have you been? Where are you going to?
QSAR modeling: where have you been? Where are you going to?
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DOI：
10.1021/jm4004285
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发表时间：
2014-06-26
影响因子：
7.3
通讯作者：
Tropsha, Alexander
中科院分区：
文献类型：
--
作者：
Cherkasov, Artem;Muratov, Eugene N.;Fourches, Denis;Varnek, Alexandre;Baskin, Igor I.;Cronin, Mark;Dearden, John;Gramatica, Paola;Martin, Yvonne C.;Todeschini, Roberto;Consonni, Viviana;Kuz'min, Victor E.;Cramer, Richard;Benigni, Romualdo;Yang, Chihae;Rathman, James;Terfloth, Lothar;Gasteiger, Johann;Richard, Ann;Tropsha, Alexander
定量构效关系模型是药物化学中的主要计算工具之一。然而，纵观其整个历史，它因其可靠性、局限性、成功和失败而备受赞誉和批评。在本文中，我们讨论了：(I)定量构效关系的发展和演变；(Ii)当前的趋势、有待解决的问题和紧迫的挑战；(Iii)定量构效关系建模的几个新的和新兴的应用。在整个讨论过程中，我们提供了QSAR开发、验证和应用的指南，这些指南在构建经过严格验证和外部预测的QSAR模型的最佳实践中进行了总结。我们希望这一观点将有助于计算化学家和实验化学家之间的沟通，以合作开发和使用QSAR模型。我们还相信，这里提出的指南将帮助期刊编辑和审稿人对报告新的QSAR研究的稿件应用更严格的科学标准，并鼓励使用高质量、有效的QSAR进行监管决策。
Quantitative Structure-Activity Relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning its reliability, limitations, successes, and failures. In this paper, we discuss: (i) the development and evolution of QSAR; (ii) the current trends, unsolved problems, and pressing challenges; and (iii) several novel and emerging applications of QSAR modeling. Throughout this discussion, we provide guidelines for QSAR development, validation, and application, which are summarized in best practices for building rigorously validated and externally predictive QSAR models. We hope that this Perspective will help communications between computational and experimental chemists towards collaborative development and use of QSAR models. We also believe that the guidelines presented here will help journal editors and reviewers apply more stringent scientific standards to manuscripts reporting new QSAR studies, as well as encourage the use of high quality, validated QSARs for regulatory decision making.
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影响因子：
21.8
作者：
通讯作者：
--
影响因子：
7.3
作者：
Berellini, G;Cruciani, G;Mannhold, R
通讯作者：
Mannhold, R
DOI：
10.1021/ci0498719
发表时间：
2004-09-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Bender, A;Mussa, HY;Reiling, S
通讯作者：
Reiling, S
影响因子：
5.6
作者：
Ajmani, S;Jadhav, K;Kulkarni, SA
通讯作者：
Kulkarni, SA
DOI：
10.1002/qsar.200860022
发表时间：
2008-12-01
期刊：
QSAR & COMBINATORIAL SCIENCE
影响因子：
--
作者：
Ajmani, Subhash;Rogers, Stephen C.;Livingstone, David J.
通讯作者：
Livingstone, David J.