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Establishing Good Computer Modelling Practice (GCMP) in the Prediction of Chemical Toxicity
Author(s) -
Judson Philip N.,
Barber Christopher,
Canipa Steven J.,
Poignant Géraldine,
Williams Richard
Publication year - 2015
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201400137
Subject(s) - audit , computer science , good laboratory practice , set (abstract data type) , trustworthiness , work (physics) , subject (documents) , data science , management science , engineering , accounting , world wide web , operations management , quality assurance , business , computer security , mechanical engineering , external quality assessment , programming language
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.