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

SUMMARY: 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. AVAILABILITY: http://lilab.ecust.edu.cn/ptid/. CONTACT: hlli@ecust.edu.cn; xhqian@ecust.edu.cn SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.