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

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