TTD | Drug Structural Similarity Search

Upload your chemical structure in MOL or SDF format


Note: We accept structure in MOL or SDF format, and one file can contain one or multiple structures. "$$$$" is needed at the end for each structure. For multiple structures, no empty line is allowed between "$$$$" and the name of next structure. Example of INPUT file format can be downloaded.
Similarity Search by Directly Drawing Structure or Copying-Pasting SMILES is Available HERE

Drug Structure Similarity Search
Drug structure similarity searching is based on the Tanimoto similarity searching method. An input compound structure in MOL or SDF or SMILES format is converted into a vector composed of molecular descriptors by using our MODEL software. Molecular descriptors are quantitative representations of structural and physicochemical features of molecules, which have been extensively used in deriving structure-activity relationships, quantitative structure-activity relationships and virtual screening tools for drug discovery.

Drug Structure Similarity Search

Drug structure similarity searching is based on the Tanimoto similarity searching method. An input compound structure in MOL or SDF or SMILES format is converted into a vector composed of molecular descriptors by using our MODEL software. Molecular descriptors are quantitative representations of structural and physicochemical features of molecules, which have been extensively used in deriving structure-activity relationships, quantitative structure-activity relationships and virtual screening tools for drug discovery.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.

Drug structure similarity search

Prof. Yuzong CHEN

Prof. Feng ZHU