title: PTID: an integrated web resource and computational tool for agrochemical discovery.
abstract: CONCLUSIONS
  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.
  
  
  BACKGROUND
  http://lilab.ecust.edu.cn/ptid/.
  
  
  BACKGROUND
  hlli@ecust.edu.cn; xhqian@ecust.edu.cn
  
  
  BACKGROUND
  Supplementary data are available at Bioinformatics online.
authors.affiliation: School of Information Science and Engineering, Shanghai Key Laboratory of Chemical Biology, Shanghai Key Laboratory of New Drug Design, Institute of Pharmaceuticals and Pesticides, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China.
authors.forename: Jiayu
authors.initials: J
authors.lastname: Gong
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Liu
authors.forename: Xianwen
authors.initials: X
authors.lastname: Cao
authors.forename: Yanyan
authors.initials: Y
authors.lastname: Diao
authors.forename: Daqi
authors.initials: D
authors.lastname: Gao
authors.forename: Honglin
authors.initials: H
authors.lastname: Li
authors.forename: Xuhong
authors.initials: X
authors.lastname: Qian
mesh_terms: D016573:Agrochemicals / Q000737:chemistry / Q000494:pharmacology / Q000633:toxicity*; D057225:Data Mining; D062126:Databases, Chemical; D055808:Drug Discovery; D020407:Internet; D010575:Pesticides / Q000737:chemistry / Q000494:pharmacology / Q000633:toxicity*; D011506:Proteins / Q000737:chemistry / Q000187:drug effects; D012984:Software; D018511:Systems Integration; D014584:User-Computer Interface
chemical_list: D016573:Agrochemicals; D010575:Pesticides; D011506:Proteins