Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification and Analysis of Pairs.

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.

journal_name

J Chem Inf Model

authors

Lukac I,Zarnecka J,Griffen EJ,Dossetter AG,St-Gallay SA,Enoch SJ,Madden JC,Leach AG

doi

10.1021/acs.jcim.7b00335

subject

Has Abstract

pub_date

2017-10-23 00:00:00

pages

2424-2436

issue

10

eissn

1549-9596

issn

1549-960X

journal_volume

57

pub_type

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