文献类型：期刊文献

英文题名：PTID: an integrated web resource and computational tool for agrochemical discovery

作者：Gong, Jiayu[1];Liu, Xiaofeng[2];Cao, Xianwen[2];Diao, Yanyan[2];Gao, Daqi[1];Li, Honglin[2];Qian, Xuhong[2]

机构：[1]E China Univ Sci & Technol, Sch Informat Sci & Engn, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai Key Lab Chem Biol,Sch Pharm, Shanghai Key Lab New Drug Design,Inst Pharmaceut, Shanghai 200237, Peoples R China

年份：2013

卷号：29

期号：2

起止页码：292

外文期刊名：BIOINFORMATICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000313722800028)】；

基金：Fundamental Research Funds for the Central Universities, the National Natural Science Foundation of China (grants 21173076, 81102375, 81230076, 81230090 and 81222046), the Shanghai Committee of Science and Technology (grant 11DZ2260600), the 863 Hi-Tech Program of China (grant 2012AA020308) and National Basic Research Program of China (973 Program, 2010CB126100). H.L. is also sponsored by Program for New Century Excellent Talents in University (grant NCET-10-0378).

语种：英文

摘要：Although in silico drug discovery approaches are crucial for the development of pharmaceuticals, their potential advantages in agrochemical industry have not been realized. The challenge for computer-aided methods in agrochemical arena is a lack of sufficient information for both pesticides and their targets. Therefore, it is important to establish such knowledge repertoire that contains comprehensive pesticides' profiles, which include physicochemical properties, environmental fates, toxicities and mode of actions. Here, we present an integrated platform called Pesticide-Target interaction database (PTID), which comprises a total of 1347 pesticides with rich annotation of ecotoxicological and toxicological data as well as 13 738 interactions of pesticide-target and 4245 protein terms via text mining. Additionally, through the integration of ChemMapper, an in-house computational approach to polypharmacology, PTID can be used as a computational platform to identify pesticides targets and design novel agrochemical products.