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  • SEARCH BY PROPERTY RANGE




    Compound Name:  
    e.g., NPC472344, Anthraflavicacid
    Range of alogP:   to
    Range of Molecule Weight:   to
    Number of H-bond Donor:   to
    Number of H-bond Acceptor:   to
    Number of Rotatable bond:   to

    BATCH SEARCH

    Enter a list of compound names, IDs or SMILES separated by new lines (<=100 lines).
    Acetaldehyde CHEMBL1230762 Oc1cc(O)cc(CCc2ccccc2)c1
    Try the example list. Click here!

  • DRAW COMPOUND STRUCTURE

    *Fingerprint Type:  
    **Threshold:  

    INPUT SMILES

    Input Compound SMILES:


    Try example: Oc1cc(O)cc(CCc2ccccc2)c1
    *Fingerprint Type:  
    **Threshold:  

    * Different algorithms to generate fingerprints of chemical structure

    ** Similarity score (tanimoto coefficient used here) generated by comparing fingerprints of two molecules. '1' indicates the highest similarity level

  • SEARCH BY NP-DERIVED ORGANISM


    Organism Common/Latin Name:  e.g., Angelica gigas, Akebia trifoliata
    Organism ID:  Taxonomy ID, NPAdb Organism ID. E.g., 85712, 155132

  • SEARCH BY TARGET

    Target Name/ID:  For example: Plasmodium falciparum, MDA-MB-231, NPT1666, Q9NR56 etc.

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  • Prof. Chen Yu Zong [phacyz@nus.edu.sg]
  • Mr. Zeng Xian [zengxian@u.nus.edu]