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
- Research Division(s)
- Structural Biology
- Publisher's Version
- https://doi.org/10.1021/ci300461a
- Terms of Use/Rights Notice
- Copyright © 2013 American Chemical Society
Creation Date: 2013-01-01 12:00:00