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

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…

• UD
  U.S. Department of Energy

  Awards: -AC02-05CH11231, 05CH11231, AC02-05CH11231, DE-AC02, DE-AC02-05CH11231, DE-AC02-
• NE
  National Energy Research Scientific Computing Center

  Awards: 05CH11231, AC02-05CH11231
• NI
  National Institutes of Health

  Awards: GM133836, DE-AC02-05CH11231
• OO
  Office of Science

  Awards: AC02-05CH11231, -AC02-05CH11231, DE-AC02
• LB
  Lawrence Berkeley National Laboratory

  Awards: DE-AC02-05CH11231, 05CH11231, AC02-05CH11231