Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.

ABSTRACT: Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign is quite important to improve the success rates and avoid wasting resources in later experimental phases. Analysis of the structural features and molecular diversity for different screening libraries can provide valuable information to the decision making process when selecting screening libraries for VS. In this study, the structural features and scaffold diversity of eleven purchasable screening libraries and Traditional Chinese Medicine Compound Database (TCMCD) were analyzed and compared. Their scaffold diversity represented by the Murcko frameworks and Level 1 scaffolds was charac

SUBMITTER: Shang J 

PROVIDER: S-EPMC5400773 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature