Chemical libraries

The following is a list of chemical libraries that may be used in virtual screening scenarios.

• 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.

Exemplar collections

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

• Approved Drugs:
• Experimental Drugs:
• Human Metabolites:
• Traditional Chinese Medicines:
• LINCS Compounds:
• Prestwick Chemical Library:
• NIH Clinical Collection:
• NCI Diversity Collection:
• Tool Compounds:

Screening libraries

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.

• South African Natural Compounds Database (SANCDB): https://sancdb.rubi.ru.ac.za/. Contains about 600 NPs, all of them with some degree of bioactivity annotation. Belongs to the Research Unit in Bioinformatics (RUBi), NIH Common Fund and Rhodes University.

• AfroDB: . Contains 947 compounds. Coordinated from Cameroon.

• Natural Product Activity and Species Source database (NPASS): http://bidd2.nus.edu.sg/NPASS/. Over 35k well-annotated compounds, belonging to 25k organisms.

• Northern African Natural Products Database (NANPDB): http://african-compounds.org/nanpdb/. About 4.5k NPs from Northern Africa, mainly from plants.

• Brazilian Natural Compound Database (NUBBEdb): https://nubbe.iq.unesp.br/portal/nubbedb.html.

NUBBEdb: Brazilian Natural Compound Database: https://nubbe.iq.unesp.br/portal/nubbedb.html Traditional Chinese Medicine Database (TCM) . Based in Taiwan.

Other databases

• Please consider ZINC Subsets and, especially, ZINC Catalogs for further search and to rapidly download compound structures as SMILES strings.