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Bioinformatic databases:

Chemistry databases:

  • ChemSpider
    ChemSpider is a free access service providing a structure centric community for chemists.
  • ChEBI
    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.
  • DrugBank
    The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug data with comprehensive drug target information.
  • eMolecules
    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
    PubChem provides information on the biological activities of small molecules.
  • Super Drug 2 Database
    Drug database.
  • ZINC
    It's a free database of commercially-available compounds for virtual screening.

Molecular modelling software:

  • AutoDock
    Small molecule - protein molecular docking package.
  • MGLTools
    Graphic user interface for AutoDock.
    Semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.
  • NAMD
    Scalable molecular dynamics software.
    Ab initio and DFT computational chemistry program
  • VMD
    Molecular visualization program for displaying, animating, and analyzing large biomolecular systems.