Download PADFrag V201701

3D structure for all FDA-approved drugs(1838 molecules)

allmedicines.mol2

3D structure for all organic FDA-approved drugs(1822 molecules)

organicmedicines.mol2

3D structure for all commercial pesticides(1431 molecules)

allpesticides.mol2

3D structure for all commercial organic pesticides(1374 molecules)

organicpesticides.mol2

3D structure for all fragments form FDA-approved drugs

normal fragments(4120 molecules):

medicinefragments.mol2

linkpoint-marked fragments(9403 molecules):

medicinefragments2.mol2

3D structure for all fragments from commercial pesticides

normal fragments(2877 molecules):

pesticidefragments.mol2

linkpoint-marked fragments(5832 molecules):

pesticidefragments2.mol2

basic info for all drugs(1838 entries):

medicineinfo.csv

basic info for all pesticides(1431 entries):

pesticideinfo.csv

basic info for all fragments from FDA-approved drugs(4120 entries):

medicinefragmentinfo.csv

basic info for all fragments from commercial pesticides (2877 entries):

pesticidefragmentinfo.csv