ZINC22:Getting started

From DISI
Revision as of 16:05, 3 August 2020 by Frodo (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

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