Broad Coverage of Commercially Available Lead-like Screening Space with Fewer than 350,000 Compounds
Author(s)
Baell, JB;
Details
Publication Year 2013-01, Volume 53, Issue #1, Page 39-55
Journal Title
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Publication Type
Journal Article
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.
Publisher
AMER CHEMICAL SOC
Keywords
CYSTEINE PROTEASE INHIBITORS; ORGANIC SMALL MOLECULES; HIGH-THROUGHPUT; DRUG DISCOVERY; MEDICINAL CHEMISTRY; CHEMICAL SPACE; REACTIVE COMPOUNDS; FALSE POSITIVES; VINYL SULFONES; LIBRARIES
WEHI Research Division(s)
Structural Biology
Publisher's Version
https://doi.org/10.1021/ci300461a
Rights Notice
Copyright © 2013 American Chemical Society


Creation Date: 2013-01-01 12:00:00
Last Modified: 0001-01-01 12:00:00
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