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Publications
  • Publisher:
    ACS Publications
  • Publication Date:
    Feb 2018
  • Reference:
    Journal of Chemical Information and Modelling (2018), 58(3), pp673-682
  • DOI:
    10.1021/acs.jcim.7b00523
  • PMID:
  • Publication Type:
    Paper
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Assessment and Reproducibility of Quantitative Structure–Activity Relationship Models by the Nonexpert

Patel ML; Chilton ML; Sartini A; Gibson L; Barber CG; Covey-Crump E; Przybylak KR; Cronin MTD; Madden JC;

Model reliability is generally assessed and reported as an intrinsic component of quantitative structure–activity relationship (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. This paper summarises a study in which a range of QSARs in the area of absorption, distribution, metabolism, and elimination (ADME) prediction were identified and assessed for their adherence to the OECD principles. Furthermore, their reproducibility by scientists without expertise in QSAR was investigated.

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