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Version 2.0

The ChemProt 2.0 server is a ressource of annotated and predicted chemical-protein interactions.
The server is a compilation of over 1 100 000 unique chemicals with biological activity for more than 15000 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   FP2

Choose Tanimoto threshold          


Search by Target name:    
Include similar proteins (BLAST)    -log(E-value):
Example: Serotonin Transporter (SERT) P31645

Search by Disease name: 
Example: Epilepsy

Search by Side effect:        
Example: hallucinations

Search by ATC code:         
Example: A10



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:
When done ...  

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



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-2.0: Visual navigation in a disease chemical biology database.
S.K. Kjaerulff, L. Wich, J. Kringelum, U.P. Jacobsen, I. Kouskoumvekaki, K. Audouze, O. Lund, S. Brunak, T.I. Oprea, O. Taboureau.
in submission.

View the abstract.

RESSOURCES

The chemical-protein information has been provided by:

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

    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 FP2 fingerprints were computed using OpenBabel  software

    The protein-protein interactions network were visualized using Cytoscape  software

    FUNDING

    This work has been supported by:

  • The Innovatives Medicines Initiative Joint Undertaking (eTOX) and (open PHACTS)        
  • The Lundbeck Foundation        
  • The GENDINOB project supported by the Danish council for Strategic Research



    GETTING HELP

    Scientific problems:        Technical problems:       

    • This file was last modified Tuesday 22nd 2015f September 2015 08:05:24 GMT