Drug structural similarity search

Draw compound structure

We accept structure in MOL/SDF format, and one file should contain ONLY one structure.

Examples of INPUT file format are provided HERE

Please upload your chemical structure in MOL or SDF format
Or
Please input the SMILES string of your structure
Drug 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.
Input your drug (oligo nucleotide / amnio acid) sequence ( sequence example )
Besides tradictional keywords search, we also supply drug sequence similarity query for searching similar sequences against all drugs with available sequence information. The similarity degree of those identified targets will be evaluated by BLAST(blastn or blastp) program, and then be displayed onto your web brower. Identified targets are listed out in the order of their E-value (from the smallest to the largest). Links to the detail information of identified targets are also provided.

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