Establishing Good Computer Modelling Practice (GCMP) in the Prediction of Chemical Toxicity

被引：7

作者：

Judson, Philip N. ^{[1
]}

Barber, Christopher ^{[2
]}

Canipa, Steven J. ^{[2
]}

Poignant, Geraldine ^{[2
]}

Williams, Richard ^{[2
]}

机构：

[1] Heather Lea Cottage, Norwood HG3 1TE, Harrogate, England

[2] Lhasa Ltd, Leeds LS11 5PS, W Yorkshire, England

来源：

MOLECULAR INFORMATICS | 2015年 / 34卷 / 05期

关键词：

Structure-activity relationships; Toxicology; Performance metrics; Software audit; APPLICABILITY DOMAIN;

D O I：

10.1002/minf.201400137

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

This paper suggests guidelines for good computer modelling practice (GCMP) when predicting chemical toxicity, with similar purposes to those for Good Laboratory Practice (GLP). The purpose of GCMP is not to specify what should be delivered with models or predictions but to set out what must be done to ensure that work can be audited, on site, in a way analogous to the auditing of studies conforming to GLP; it is intended to confirm that work has been done properly, as distinct from providing advice on how to do it. Comments are made on the guidelines and how they might be followed, based on practical experience with the implementation of such a scheme in the development of knowledge-based and quantitative structure activity relationship models. It is hoped that publication of this paper will encourage wider discussion of the subject leading to adoption of measures to ensure the trustworthiness of computer modelling work that is carried out in connection with regulatory submissions.

引用

页码：276 / 283

页数：8