ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery.

ABSTRACT: Purchasable chemical space has grown rapidly into the tens of billions of molecules, providing unprecedented opportunities for ligand discovery but straining the tools that might exploit these molecules at scale. We have therefore developed ZINC-22, a database of commercially accessible small molecules derived from multi-billion-scale make-on-demand libraries. The new database and tools enable analog searching in this vast new space via a facile GUI, CartBlanche, drawing on similarity methods that scale sublinearly in the number of molecules. The new library also uses data organization methods, enabling rapid lookup of molecules and their physical properties, including conformations, partial atomic charges, c Log P values, and solvation energies, all crucial for molecule dock

SUBMITTER: Tingle BI 

PROVIDER: S-EPMC9976280 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature