PADFrag (Pesticide And Drug Fragments) database is a special molecular database for biological-functional molecular fragments. It contains 1652 FDA approved drugs and 1259 approved agricultural chemicals and 5919 molecular fragments generated from them. The 3D structure, physicochemical properties, target information for these molecules are recorded in PADFrag. All fragments in PADFrag are mapped to original drugs as well as pdbbind database.

PADFrag can be displayed in two modes. In drug2fragment mode, information about the FDA drugs or pesticides is displayed, together with all fragments contained in them. In fragment2drug mode, information about all fragments from FDA drugs or pesticides is displayed, together with a list for all FDA drugs and pesticides containing this fragment. To predict possible biological function for fragments, all fragments in PADFrag are mapped to pdbbind database to detect its' most favorable binding pockets.

PADFrag can be retrieved though both a text-based keyword search and a structure-based similarity search. For text-based search, FDA drugs and pesticides together with fragments match the keywords will be showed. For structure-based search, FDA drugs and pesticide molecules or fragments with similar structure with your input structure will be presented. You can also refine your search by choosing some specific physicochemical characteristics for the compounds.

PADFrag can help you to build your own molecular library in web. The input is an user-defined core structure generated by JSME. Your selected fragments with proper pysicochemical properties will be connected to the link point of your core fragment. Finally, molecular library will be generated and send to the user. These molecular library will be useful in drug design project like virtual screening.

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visits since May 17th,2017