AgroPAD(Agrochemical Physicochemical-properties Analysis Database) is a special agrochemical database to not only provide information about pesticides but also qualitative and quantitative evaluate pesticide-likeness of small molecules. It displays the information on all approved pesticides including 512 insecticides, 377 fungicides and 542 herbicides. This website also allows you to compute physicochemical descriptors and pesticide-likeness scores of small molecules to support agrochemical discovery.

You can browse three classes of pesticides respectively. Structures and physicochemical properties of these molecules directly displayed in the Browse page, click ID-link to view more basic information(common name, IUPAC name, CAS number, smiles, inchi), physicochemical properties(MW, ALogP, AMR, nAromBond, CLogS, TopoPSA, nHBAcc, nHBDon etc.), qualitative analysis of small molecule’s physicochemical properties distribution and quantitative analysis of pesticide-likeness scores(insecticide-likeness scores, fungicide-likeness scores or herbicide-likeness scores).

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

The input is an user-defined structure generated by JSME. Your selected compounds with related physicochemical properties, bioavailability radars(the pink area represents the optimal range for each properties) and pesticide-likeness scores (insecticide-likeness scores, fungicide-likeness scores or herbicide-likeness scores) will be showed in a few minute. The higher the score, the better the pesticide-likeness of your compounds.

visits since Dec 4th,2017