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Selecting the right compounds for screening: use of surface‐area parameters
Author(s) -
Tice Colin M
Publication year - 2002
Publication title -
pest management science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.296
H-Index - 125
eISSN - 1526-4998
pISSN - 1526-498X
DOI - 10.1002/ps.441
Subject(s) - polar surface area , lipinski's rule of five , surface (topology) , agrochemical , polar , range (aeronautics) , hydrogen bond , chemistry , biological system , mathematics , materials science , molecule , organic chemistry , biology , ecology , physics , geometry , biochemistry , astronomy , in silico , composite material , gene , agriculture
Polar surface area, total surface area and percentage surface area have been calculated from three‐dimensional structures of 88 post‐emergence herbicides, 93 pre‐emergence herbicides and 237 insecticides. Preferred ranges of values of these parameters were identified. Since the compounds in the training sets are used on a wide variety of species and target sites with various application modes, the parameter ranges are necessarily broad. The utility of the surface‐area parameter ranges in selection of compounds for agrochemical screening was compared with the use of ranges of the Lipinski Rule of 5 parameters: molecular mass, calculated log P , number of hydrogen‐bond donors and number of hydrogen‐bond acceptors. The more computationally intensive surface‐area parameters did not offer any obvious advantage over the Lipinski Rule of 5 parameters. © 2002 Society of Chemical Industry