Broad coverage of commercially available lead-like screening space with fewer than 350,000 compounds

Research output: Contribution to journalArticleResearchpeer-review

Abstract

In establishing what we propose is the globe s highest quality collection of available screening compounds, it is convincingly shown that the globe s pool of such compounds is extremely shallow and can be represented by fewer than 350,000 compounds. To support our argument, we discuss and fully disclose our extensive battery of functional group filters. We discuss the use of PAINS filters and also show the effect of similarity exclusion on structure-activity relationships. We show why limited analogue representation requires screening at higher concentrations to capture hit classes for difficult targets that otherwise may be prosecuted unsuccessfully. We construct our arguments in a structurally focused manner to be most useful to medicinal chemists, the key players in drug discovery.
Original languageEnglish
Pages (from-to)39 - 55
Number of pages17
JournalJournal of Chemical Information and Modeling
Volume53
Issue number1
DOIs
Publication statusPublished - 2013

Cite this

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title = "Broad coverage of commercially available lead-like screening space with fewer than 350,000 compounds",
abstract = "In establishing what we propose is the globe s highest quality collection of available screening compounds, it is convincingly shown that the globe s pool of such compounds is extremely shallow and can be represented by fewer than 350,000 compounds. To support our argument, we discuss and fully disclose our extensive battery of functional group filters. We discuss the use of PAINS filters and also show the effect of similarity exclusion on structure-activity relationships. We show why limited analogue representation requires screening at higher concentrations to capture hit classes for difficult targets that otherwise may be prosecuted unsuccessfully. We construct our arguments in a structurally focused manner to be most useful to medicinal chemists, the key players in drug discovery.",
author = "Baell, {Jonathan Bayldon}",
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Broad coverage of commercially available lead-like screening space with fewer than 350,000 compounds. / Baell, Jonathan Bayldon.

In: Journal of Chemical Information and Modeling, Vol. 53, No. 1, 2013, p. 39 - 55.

Research output: Contribution to journalArticleResearchpeer-review

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