SuperDRUG2: A ONE STOP RESOURCE FOR APPROVED DRUGS


3D-Superposition

We introduce a 3D superposition feature that allows users to either superpose two drugs within the database or alternatively the users can search for a target of interest which has a known crystal structure with a ligand bound to it. The user can then choose or provide a new drug/ligand as input that will be superposed with the ligand that is bound to the protein structure. The superposition provides a hint how well a new ligand could fit into the binding pocket of the target. The methodology behind the superposition was previously described in our publications on 2D and 3D similarity landscapes and Superimposé server.



To start using the feature, search for any two drugs of your interest using the following search fields.

Note: Only those drugs which have 3D conformers in our database are allowed to be searched.

Drug Name 1:    e.g. Niraparib
Drug Name 2:    e.g. Olaparib
   




To start using the feature, search for a target of your interest using the following search fields.

Note: Please make sure you use only one of the three search fields at a time.






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