Revision as of 16:05, 3 August 2020 by Frodo
ZINC22 is a complete redesign of ZINC. It will become available by 2022.
The key features of ZINC22 are
- molecules are assigned to fine tranches before loading. A fine tranche is a slice of physical-chemical property space based on two properties: the number of heavy atoms (HAC) and calculated logP.
- each fine tranche is loaded into a separate database where it is normalized and assigned a ZINC ID.
- each fine tranche is processed independently into 3D molecules. It is this independence that makes ZINC22 more scalable than ZINC15/20.
- fine tranches are combined to create the entire ZINC22 database
- molecules are index by Smallworld and searchable by whole molecule similarity using Graph-Edit Distance (GED).
- molecules are also indexed by Arthor and searchable by substructure and patterns (SMARTS).
- molecules are downloadable from files22.docking.org