title: Physicochemical Profiles of the Marketed Agrochemicals and Clues for Agrochemical Lead Discovery and Screening Library Development.
abstract: Combinatorial chemistry, high-throughput and virtual screening technologies have been extensively used for discovering agrochemical leads from chemical libraries. The knowledge of the physicochemical properties of the marketed agrochemicals is useful for guiding the design and selection of such libraries. Since the earlier profiling of marketed agrochemicals, the number and types of marketed agrochemicals have significantly increased. Recent studies have shown the change of some physicochemical properties of oral drugs with time. There is a need to also profile the physicochemical properties of the marketed agrochemicals. In this work, we analyzed the key physicochemical properties of 1751 marketed agrochemicals in comparison with the previously-analyzed herbicides and insecticides, 106 391 natural products and 57 548 diverse synthetic libraries compounds. Our study revealed the distribution profiles and evolution trend of different types of agrochemicals that in many respects are broadly similar to the reported profiles for oral drugs, with the most marked difference being that agrochemicals have a lower number of hydrogen bond donors. The derived distribution patterns provided the rule of thumb guidelines for selecting potential agrochemical leads and also provided clues for further improving the libraries for agrochemical lead discovery.
authors.affiliation: College of Science, Sichuan Agricultural University, Ya'an 625014, P. R. China, or. rhbsau@gmail.com.
authors.forename: Hanbing
authors.initials: H
authors.lastname: Rao
authors.affiliation: College of Science, Sichuan Agricultural University, Ya'an 625014, P. R. China, or.
authors.forename: Changxin
authors.initials: C
authors.lastname: Huangfu
authors.affiliation: College of Science, Sichuan Agricultural University, Ya'an 625014, P. R. China, or. raoscu@163.com.
authors.forename: Yanying
authors.initials: Y
authors.lastname: Wang
authors.affiliation: College of Science, Sichuan Agricultural University, Ya'an 625014, P. R. China, or.
authors.forename: Xianxiang
authors.initials: X
authors.lastname: Wang
authors.affiliation: College of Science, Sichuan Agricultural University, Ya'an 625014, P. R. China, or.
authors.forename: Tiansheng
authors.initials: T
authors.lastname: Tang
authors.affiliation: College of Life Science, Sichuan Agricultural University, Ya'an 625014, P. R. China.
authors.forename: Xianyin
authors.initials: X
authors.lastname: Zeng
authors.affiliation: Molecular Medicine Research Center, State Key Laboratory of Biotherapy, West China Hospital, West China School of Medicine, Sichuan University, Chengdu, 610065, P. R. China.|College of Chemistry, Sichuan University, Chengdu 610065, P. R. China.
authors.forename: Zerong
authors.initials: Z
authors.lastname: Li
authors.affiliation: Molecular Medicine Research Center, State Key Laboratory of Biotherapy, West China Hospital, West China School of Medicine, Sichuan University, Chengdu, 610065, P. R. China.|Bioinformatics and Drug Design Group, Department of Pharmacy and Center for Computational Science and Engineering, National University of Singapore, Blk S16, Level 8, 3 Science Drive 2, Singapore 117543.
authors.forename: Yuzong
authors.initials: Y
authors.lastname: Chen
mesh_terms: D062126:Databases, Chemical; D006540:Herbicides / Q000737:chemistry*; D007306:Insecticides / Q000737:chemistry*
chemical_list: D006540:Herbicides; D007306:Insecticides
keywords: Agrochemical leads; Combinatorial chemistry; High-throughput and virtual screening; Physicochemical properties