• Search by drug properties/structure

    Several search options are enabled:
    A search by drug properties, by drug name via PubChem search or by drawing a structure

    Drug properties Drug Name/smiles or draw your structure

    Here a similarity search is performed based on the choosen properties
    By drawing a structure or searching by name or smiles a tanimoto comparison based on the ECFP4 fingerprint is performed. If your structure is not contained in our dataset the 10 most similar compounds will be shown.
    Additionally, you can also search by other properties like molweight, number of atoms or logP-value:
    There are different ways to start the search.
    • Search a compound by its name via PubChem
    • Create a structure by a SMILES string
    • Draw your structure
    • Load a molecule by clicking on

    Pubchem-Name: e.g. Nilotinib
    e.g. CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CC=C5

    Please note that the calculation might take some seconds,
    because of standardization and similarity comparison (10 to 20 seconds)

    As an example molecule Nilotinib was chosen. It is a multi-kinase inhibitor and measured by every consortium. By clicking on insert example Nilotinib is loaded into ChemDoodle. To classify it, please click on Start search.