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Last edited by Miquel Duran-Frigola
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libraries

Chemical libraries

The following is a list of chemical libraries that we like to use in virtual screening exercises.

  • In the SB&NB file-system, compound collections can be found in /aloy/web_checker/libraries/.
  • The chemical_checker PostGreSQL database contains the compound collections, too, in the libraries table.

These are only a very small selection of compound collections. The best way to browse compound collections is via ZINC Subsets and, especially, ZINC Catalogs. ZINC assigns an abbreviation to every collections, and we stick with this notation as long as the database is indeed present in ZINC.

Exemplar collections

These are popular and representative compound libraries that we offer as default search libraries in the Chemical Checker similarity resource.

  • Approved Drugs apd:
  • Experimental Drugs exd:
  • Human Metabolites hmet:
  • Traditional Chinese Medicines tcm:
  • LINCS Compounds lincs:
  • Prestwick Chemical Library prestw:
  • NIH Clinical Collection nihcc:
  • NCI Diversity Collection ncidiv:
  • Tool Compounds tool:

Screening libraries

There is a great number of chemogenomics databases that one may consider. I list here the ones selected in an important recent review on the matter: .

Natural product databases

We have a particular interest in natural product (NP) databases, mainly because they are likely to be useful for Global Health research.