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Pesticide discovery is also a complicated and rigorous filtering process compared with drug discovery. This study involved investigation of the constitutive properties of 788 marketed pesticides, including 341 herbicides, 182 fungicides, and 265 insecticides. In a comparison of the constitutive properties of different kinds of pesticides and of pesticides from different periods of registration, <jats:italic>C<\/jats:italic>log<jats:italic>P<\/jats:italic>, the number of H\u2010bond donors (<jats:italic>HBD<\/jats:italic>), and the number of aromatic bonds (<jats:italic>ARB<\/jats:italic>) were identified as the most important factors that distinguish herbicides, fungicides, and insecticides. In addition, the reduction in pesticide toxicity with revolution time was found to have some relationship with an increase in values of the six constitutive properties. Finally, we established some rules for pesticide\u2010likeness, including molecular weight\u2264435 Da, <jats:italic>C<\/jats:italic>log<jats:italic>P<\/jats:italic>\u22646, number of H\u2010bond acceptors (<jats:italic>HBA<\/jats:italic>)\u22646, <jats:italic>HBD<\/jats:italic>\u22642, number of rotatable bonds (<jats:italic>ROB<\/jats:italic>)\u22649, and <jats:italic>ARB<\/jats:italic>\u226417. The constitutive property\u2010related novel findings in this study will promote the structure\u2010based optimization of pesticide candidates.<\/jats:p>","DOI":"10.1002\/minf.201100020","type":"journal-article","created":{"date-parts":[[2011,7,5]],"date-time":"2011-07-05T16:01:52Z","timestamp":1309881712000},"page":"614-622","source":"Crossref","is-referenced-by-count":160,"title":["A Comparative Study on the Constitutive Properties of Marketed Pesticides"],"prefix":"10.1002","volume":"30","author":[{"given":"Gefei","family":"Hao","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qingjian","family":"Dong","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guangfu","family":"Yang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2011,7,5]]},"reference":[{"key":"e_1_2_7_1_2","doi-asserted-by":"publisher","DOI":"10.1016\/1359-6446(96)89062-3"},{"key":"e_1_2_7_2_2","first-page":"647","volume":"50","author":"Kubinyi H.","year":"1995","journal-title":"Pharmazie"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1023\/A:1013824317218"},{"key":"e_1_2_7_4_2","first-page":"346","volume":"11","author":"Diller D. 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