Rao Hanbing, Huangfu Changxin, Wang Yanying, Wang Xianxiang, Tang Tiansheng, Zeng Xianyin, Li Zerong, Chen Yuzong
College of Science, Sichuan Agricultural University, Ya'an 625014, P. R. China, or.
College of Life Science, Sichuan Agricultural University, Ya'an 625014, P. R. China.
Mol Inform. 2015 May;34(5):331-8. doi: 10.1002/minf.201400143. Epub 2015 May 13.
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.
组合化学、高通量筛选和虚拟筛选技术已被广泛用于从化学文库中发现农用化学品先导化合物。了解市售农用化学品的物理化学性质有助于指导此类文库的设计和选择。自从对市售农用化学品进行早期分析以来，市售农用化学品的数量和种类显著增加。最近的研究表明口服药物的一些物理化学性质会随时间变化。因此也有必要分析市售农用化学品的物理化学性质。在这项工作中，我们分析了1751种市售农用化学品的关键物理化学性质，并与之前分析过的除草剂和杀虫剂、106391种天然产物以及575,48种不同的合成文库化合物进行了比较。我们的研究揭示了不同类型农用化学品的分布特征和演变趋势，在许多方面与口服药物的报道特征大致相似，最显著的差异是农用化学品的氢键供体数量较少。得出的分布模式为选择潜在的农用化学品先导化合物提供了经验法则指南，也为进一步改进用于发现农用化学品先导化合物的文库提供了线索。
