Drug Repositioning based on structural similarity

Here you can find new potential indications for a given drug or small molecule compound.

The prediction of new indications is based on overall structural similarity to molecular compounds in the Promiscuous 2.0 database. If a Tanimoto similarity > 0.8 for a given input structure to a structure in the database is achieved, respective non-shared targets are extracted and their associated indications proposed as new areas of use.

Since a similarity search is performed over the drugs in the database, a molecule structure is required as input. There are different ways to specify your structure of interest:

1a. Search a compound by its name via PubChem (the corresponding structure will be uploaded after clicking the start button)
1b. Create a structure by a SMILES string
1c. Draw your structure with the drawing tools
1d. Load a molecule by clicking on

2. Once a structure was loaded into the ChemDoodle Viewer, you may (but not must) make changes to it using the drawing tools.
3. When you are satisfied with the structure, start the similarity search by clicking the button below the structure viewer.

Name: e.g. Warfarin
e.g. CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2

Please note that the calculation might take up to 10 seconds.

If you are using this function for the first time, you may find the following short tutorial video helpful. It not only shows how to load a molecule structure, but also how to navigate and interpret the result screen.

The content of this website is intended for research purposes only and in no way to be interpreted as professional medical advice.

Successful Drug-Repositioning

Sildenafil Thalidomide

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