. Author manuscript; available in PMC: 2017 Feb 12.

Published in final edited form as: J Med Chem. 2016 Mar 15;59(9):4103–4120. doi: 10.1021/acs.jmedchem.5b02008

Table 2.

Web Resources Widely Used for Docking Screens

Name	Web site	compounds and cost	used for
ChemNavigator	http://www.chemnavigator.com	9.2 × 10⁷, commercial	Procurement service
ChemSpider	http://chemspider.com	3.5 × 10⁷, free	Chemical structure database with integrated information
DOCK Blaster	http://blaster.docking.org	Free	Noncovalent docking
Docking Server	http://www.dockingserver.com	Free and commercial	Noncovalent docking
DOCKovalent	http://covalent.docking.org	Free	Covalent docking
DUDE	http://dude.docking.org	Free	Decoy database and builder
eMolecules	http://emolecules.com	7 × 10⁷, free/commercial	Procurement service
iScreen	http://iscreen.cmu.edu.tw	Free	Noncovalent docking with a TCM focus
Modbase	http://salilab.org	3.5 × 10⁷, free	Database of comparative models for docking
MolPort	http://molport.com	2.6 × 10⁷, free	Procurement service
PDB	http://www.pdb.org	1.1 × 10⁵, free	Database of crystal structures for docking
ZINC	http://zinc15.docking.org	1.3 × 10⁸, free	Commercially available compounds for docking