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

Drug similarity searching is based on the Tanimoto similarity searching method. An input compound structure in MOL or SDF 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.

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Reference Manual

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If you find any error in data or bug in web service, please kindly report it to Dr. Zhu.

Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore

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