ChemSpider is a free access service providing a structure centric community for chemists.
Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
- Chemical Structure Lookup Service (CSLS)
Look up whether a structure occurs in any of tens of different databases, both public and commercial.
The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information.
Find suppliers and information for over 10 million unique chemicals.
- KEGG Drug
It's a chemical structure based information resource for all approved drugs in Japan and the U.S.A.
- NIST Chemistry WebBook
NIST site provides chemical and physical property data on over 40000 compounds.
- RCSB Protein Data Bank
Protein structure database.
PubChem provides information on the biological activities of small molecules.
- Super Drug 2 Database
It's a free database of commercially-available compounds for virtual screening.
Molecular modelling software:
Small molecule - protein molecular docking package.
Graphic user interface for AutoDock.
Semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
Scalable molecular dynamics software.
- PC GAMESS
Ab initio and DFT computational chemistry program
Molecular visualization program for displaying, animating, and analyzing large biomolecular systems.