title: Establishing Good Computer Modelling Practice (GCMP) in the Prediction of Chemical Toxicity.
abstract: 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.
authors.affiliation: Heather Lea Cottage, Bland Hill, Norwood, Harrogate HG3 1TE, UK phone: +44(0)1943880241. philip.judson@blubberhouses.net.
authors.forename: Philip N
authors.initials: PN
authors.lastname: Judson
authors.affiliation: Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, UK.
authors.forename: Christopher
authors.initials: C
authors.lastname: Barber
authors.affiliation: Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, UK.
authors.forename: Steven J
authors.initials: SJ
authors.lastname: Canipa
authors.affiliation: Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, UK.
authors.forename: Géraldine
authors.initials: G
authors.lastname: Poignant
authors.affiliation: Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, UK.
authors.forename: Richard
authors.initials: R
authors.lastname: Williams
mesh_terms: D003198:Computer Simulation / Q000592:standards*; D008958:Models, Molecular
keywords: Performance metrics; Software audit; Structure-activity relationships; Toxicology