Mathematics Faculty Articles

Title

Conditional Probabilistic Analysis for Prediction of the Activity Landscape and Relative Compound Activities

Document Type

Article

Publication Date

8-23-2013

Publication Title

Journal of Chemical Information and Modeling

ISSN

1549-9596

Volume

53

Issue/No.

10

First Page

2613

Last Page

2625

Abstract

Structure–property relationships and structure–activity relationships play an important role in many research areas, such as medicinal chemistry and drug discovery. Such methods, however, have focused on providing post-hoc descriptions of such relationships based on known data. The ability for these descriptions to remain relevant when considering compounds of unknown activity, and thus the prediction of activity and property landscapes using existing data, remains little explored. In this study, we present a novel method of evaluating the ability of a compound comparison methodology to provide accurate information about a set of unknown compounds and also explore the ability of these predicted activity landscapes to prioritize active compounds over inactive. These methods are applied to three distinct and diverse sets of compounds, each with activity data for multiple targets, for a total of eight target-compound set pairs. Six methodologically distinct compound comparison methods were evaluated. We show that overall, all compound comparison methods provided an improvement in structure-activity relationship prediction over random and were able to prioritize compounds in a superior manner to random sampling, but the degree of success and therefore applicability varied markedly.

Comments

Copyright © 2013 American Chemical Society

DOI

10.1021/ci400243e

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Peer Reviewed

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