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J Chem Inf Model. 2013 Jan 28;53(1):39-55. doi: 10.1021/ci300461a. Epub 2012 Dec 17.

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

Author information

1
Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University (Parkville Campus), 381 Royal Parade, Parkville, VIC 3052, Australia. Jonathan.Baell@monash.edu

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.

PMID:
23198812
DOI:
10.1021/ci300461a
[Indexed for MEDLINE]

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