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The ChemProt server is a ressource of annotated and predicted chemical-protein interactions.
The server is a compilation of over 700 000 unique chemicals with biological activity for more than 30500 proteins.

ChemProt can assist in the in silico evaluation of small molecules (drugs, environmental chemicals and natural products) with the integration of molecular, cellular and disease-associated proteins complexes.

You are welcome to read the "instructions" and "output format" in order to get more information about the different search options.

Instructions Output format References

SUBMISSION



Type a compound name:    
Examples: Citalopram Aspirin



Choose fingerprint           MACCS   PH4



Choose Tanimoto threshold          



Search by target name:       
Example: 5-HT Transporter (P31645)





Submit a file in SMI format directly from your local disk:

Submit a file in SDF format directly from your local disk:

Paste or import molecules in SMI format:
Examples:
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F Citalopram
CC(=O)OC1=CC=CC=C1C(=O)O Aspirin 		Construct a molecule:
<--!<--> Enable Java in your browser !
When done ...  


Choose Databases
ChEMBL
WOMBAT & WOMBAT-PK
DrugBank
PubChem Bioassay
Ki Database
BindingDB
STITCH
PharmGKB
CTD



Restrictions:
At most 3 compounds can be submitted per day for Wombat and Wombat-PK.

Confidentiality:
The compounds are kept confidential and will be deleted after processing.

CITATIONS

For publication of results, please cite:

ChemProt: a disease chemical biology database.
Taboureau O, Nielsen SK, Audouze K, Weinhold N, Edsgärd D, Roque FS, Kouskoumvekaki I, Bora A, Curpan R, Jensen TS, Brunak S, Oprea TI.
Nucleic Acids Res. doi: 10.1093/nar/gkq906, 2010.
and
A large-scale analysis of tissue-specific pathology and gene expression of human disease genes and complexes.
Lage K, Hansen NT, Karlberg EO, Eklund AC, Roque FS, Donahoe PK, Szallali S, Jensen TS, Brunak S.
PNAS: 52:20870-20875, 2008.

View the abstracts.

RESSOURCES

The chemical-protein information has been provided by:

  • ChEMBL        WOMBAT & WOMBAT-PK        DrugBank        PubChem Bioassay
  • Ki Database        BindingDB        STITCH        PharmGKB        CTD

    The JME applet (Java Molecular Editor) used above has been provided by courtesy of dr Peter Ertl.

    The structure conversion to smile and output visualisation of the chemical structure is performed using Chemaxon

    The MACCs and pharmacophore fingerprints were computed using MOE  software

    FUNDING

    This work has been supported by:

  • EU project - DEER        
  • The Innovatives Medicines Initiative Joint Undertaking (eTOX)        
  • The Danish Research Council for Technology and Production Sciences        
  • The Lundbeck Foundation        
  • The Villum Rasmussen Foundation



    GETTING HELP

    Scientific problems:        Technical problems:       

    • This file was last modified Monday 23rd of May 2011 10:23:25 GMT