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Assessment and Reproducibility of Quantitative Structure-Activity Relationship Models by the Nonexpert

Patel, M, Chilton, M, Sartini, A, Gibson, L, Barber, C, Covey-Crump, L, Przybylak, KR, Cronin, MTD and Madden, JC Assessment and Reproducibility of Quantitative Structure-Activity Relationship Models by the Nonexpert. Journal of Chemical Information and Modeling. ISSN 1549-9596 (Accepted)

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Abstract

Model reliability is generally assessed and reported as an intrinsic component of QSAR publications; it can be evaluated using defined quality criteria such as the Organisation for Economic Cooperation and Development (OECD) Principles for the validation of QSARs. However, less emphasis is afforded to the assessment of model reproducibility, particularly by users who may wish to use model outcomes for decision making, but who are not QSAR experts. In this study we identified a range of QSARs in the area of absorption, distribution, metabolism and elimination (ADME) prediction and assessed their adherence to the OECD Principles, as well as investigating their reproducibility by scientists without expertise in QSAR. 85 papers were reviewed, reporting over 80 models for 31 ADME-related endpoints. Of these, 12 models were identified that fulfilled at least four of the five OECD Principles and three of these 12 could be readily reproduced. Published QSAR models should aim to meet a standard level of quality and be clearly communicated, ensuring their reproducibility, to progress the uptake of the models in both research and regulatory landscapes. A pragmatic workflow for implementing published QSAR models and recommendations to modellers, for publishing models with greater usability, are presented herein.

Item Type: Article
Uncontrolled Keywords: 0304 Medicinal And Biomolecular Chemistry, 0307 Theoretical And Computational Chemistry, 0802 Computation Theory And Mathematics
Subjects: Q Science > QD Chemistry
R Medicine > RS Pharmacy and materia medica
Divisions: Pharmacy & Biomolecular Sciences
Publisher: American Chemical Society
Date Deposited: 09 Feb 2018 11:35
Last Modified: 02 Mar 2018 13:53
URI: http://researchonline.ljmu.ac.uk/id/eprint/7978

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