Finding structural analogs in ChEMBL, Drugbank and the Connectivity Map

We have developed an efficient method for finding structural analogs to a query compound in different databases. Structural analogs are compounds having a similar chemical structure to a given query compound and are vital for drug design to improve the final product in terms of effectivity, toxicity, side effects, bacterial resistance. The similarity measure is given by molecule kernels, i.e., similarities based on substructures that are shared between the molecules.

Find Analogs in ChEMBL (ChEMBL 18 SDF, 2014-03)

Find Analogs in DrugBank (DrugBank 4.0 SDF, 2014-02)

Find Analogs in Cmap

Here is an example SDF file for submission: CHEMBL553.sdf. Note: Please submit SDF files containing one compound only.

Authors: Martin Wischenbart, Günter Klambauer


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Molecule Kernels

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