What are the online libraries available for virtual HTS ?

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Immo Serbian

Quite common are:

- ZINC database (http://zinc.docking.org/)

- ChEMBL database (https://www.ebi.ac.uk/chembl/)

- Drugbank (https://www.drugbank.ca/)

I think from Drugbank you can download a set of Ligands. And I pulled the ChEMBL data with Datawarrior.

Best regards

Riaz A. Khan

For preliminary tests, try PASS.

Beatrice Pecoraro

If you need a library of inactive compounds (e.g. you have a list of active compound and you want to validate the docking protocol with which you are doing the screening), you can use http://dude.docking.org/.