The Application of cheminformatics in the analysis of high-Throughput screening data

W. Patrick Walters, Alexander Aronov, Brian Goldman, Brian McClain, Emanuele Perola, Jonathan Weiss

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

Although high-Throughput screening (HTS) has become a common method of identifying chemical starting points for drug discovery programs, the evaluation of hit sets and ultimate selection of one or more chemical series to be optimized is often a labor intensive, and somewhat arbitrary, process. In this chapter, we will outline some of the techniques we have adopted for the computational analysis of HTS results, and demonstrate how these techniques have been integrated into an internally developed software tool, the HTS Viewer.

Original languageEnglish
Title of host publicationFrontiers in Molecular Design and Chemical Information Science - Herman Skolnik Award Symposium 2015
Subtitle of host publicationJurgen Bajorath
EditorsJurgen Bajorath, Rachelle J. Bienstock, Veerabahu Shanmugasundaram
PublisherAmerican Chemical Society
Pages269-282
Number of pages14
ISBN (Electronic)9780841231412
StatePublished - 2016

Publication series

NameACS Symposium Series
Volume1222
ISSN (Print)0097-6156
ISSN (Electronic)1947-5918

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