Lukac, I, Zarnecka, J, Griffen, EJ, Dossetter, AG, St-Gallay, SA, Enoch, SJ, Madden, JC and Leach, AG (2017) Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs. Journal of Chemical Information Modeling. ISSN 1549-9596

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Abstract

We have applied the two most commonly used methods for automatic matched pair identification, obtained the optimum settings, and discovered that the two methods are synergistic. A turbocharging approach to matched pair analysis is advocated in which a first round (a conservative categorical approach that uses an analogy with coin flips, heads corresponding to an increase in a measured property, tails to a decrease, and a biased coin to a structural change that reliably causes a change in that property) provides the settings for a second round (which uses the magnitude of the change in properties). Increased chemical specificity allows reliable knowledge to be extracted from smaller sets of pairs, and an assay-specific upper limit can be placed on the number of pairs required before adequate sampling of variability has been achieved.

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
Divisions:	Pharmacy & Biomolecular Sciences
Publisher:	American Chemical Society
Related URLs:	https://www.ncbi.nlm.nih.gov/pubmed/28967750
Date Deposited:	05 Oct 2017 09:49
Last Modified:	04 Sep 2021 11:08
DOI or ID number:	10.1021/acs.jcim.7b00335
URI:	https://researchonline.ljmu.ac.uk/id/eprint/7282

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