Development and Testing of Druglike Screening Libraries

Junmei Wang, Yubin Ge, Xiang Qun Xie

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Although significant advances in experimental high throughput screening (HTS) have been made for drug lead identification, in silico virtual screening (VS) is indispensable owing to its unique advantage over experimental HTS, target-focused, cheap, and efficient, albeit its disadvantage of producing false positive hits. For both experimental HTS and VS, the quality of screening libraries is crucial and determines the outcome of those studies. In this paper, we first reviewed the recent progress on screening library construction. We realized the urgent need for compiling high-quality screening libraries in drug discovery. Then we compiled a set of screening libraries from about 20 million druglike ZINC molecules by running fingerprint-based similarity searches against known drug molecules. Lastly, the screening libraries were objectively evaluated using 5847 external actives covering more than 2000 drug targets. The result of the assessment is very encouraging. For example, with the Tanimoto coefficient being set to 0.75, 36% of external actives were retrieved and the enrichment factor was 13. Additionally, drug target family specific screening libraries were also constructed and evaluated. The druglike screening libraries are available for download from https://mulan.pharmacy.pitt.edu.

Original languageEnglish (US)
Pages (from-to)53-65
Number of pages13
JournalJournal of Chemical Information and Modeling
Volume59
Issue number1
DOIs
StatePublished - Jan 28 2019
Externally publishedYes

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Screening
Testing
drug
Throughput
Pharmaceutical Preparations
Molecules
Lead

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

Cite this

Development and Testing of Druglike Screening Libraries. / Wang, Junmei; Ge, Yubin; Xie, Xiang Qun.

In: Journal of Chemical Information and Modeling, Vol. 59, No. 1, 28.01.2019, p. 53-65.

Research output: Contribution to journalArticle

Wang, Junmei ; Ge, Yubin ; Xie, Xiang Qun. / Development and Testing of Druglike Screening Libraries. In: Journal of Chemical Information and Modeling. 2019 ; Vol. 59, No. 1. pp. 53-65.
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