{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,3]],"date-time":"2026-07-03T07:00:15Z","timestamp":1783062015184,"version":"3.54.6"},"reference-count":10,"publisher":"Oxford University Press (OUP)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2013,1,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>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\u2019 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.<\/jats:p>\n               <jats:p>Availability: \u00a0http:\/\/lilab.ecust.edu.cn\/ptid\/.<\/jats:p>\n               <jats:p>Contact: \u00a0hlli@ecust.edu.cn; xhqian@ecust.edu.cn<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/bts651","type":"journal-article","created":{"date-parts":[[2012,11,19]],"date-time":"2012-11-19T01:40:30Z","timestamp":1353289230000},"page":"292-294","source":"Crossref","is-referenced-by-count":25,"title":["PTID: an integrated web resource and computational tool for agrochemical discovery"],"prefix":"10.1093","volume":"29","author":[{"given":"Jiayu","family":"Gong","sequence":"first","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaofeng","family":"Liu","sequence":"additional","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xianwen","family":"Cao","sequence":"additional","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yanyan","family":"Diao","sequence":"additional","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daqi","family":"Gao","sequence":"additional","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Honglin","family":"Li","sequence":"additional","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuhong","family":"Qian","sequence":"additional","affiliation":[{"name":"1 School of Information Science and Engineering and 2State Key Laboratory of Bioreactor 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"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2012,11,18]]},"reference":[{"key":"2023012810221664100_bts651-B1","doi-asserted-by":"crossref","first-page":"609","DOI":"10.1021\/tx8004949","article-title":"Pest toxicology: the primary mechanisms of pesticide action","volume":"22","author":"Casida","year":"2009","journal-title":"Chem. Res. Toxicol."},{"key":"2023012810221664100_bts651-B2","doi-asserted-by":"crossref","first-page":"W399","DOI":"10.1093\/nar\/gkn296","article-title":"PolySearch: a web-based text mining system for extracting relationships between human diseases, genes, mutations, drugs and metabolites","volume":"36","author":"Cheng","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"2023012810221664100_bts651-B3","doi-asserted-by":"crossref","first-page":"2372","DOI":"10.1021\/ci200060s","article-title":"SHAFTS: a hybrid approach for 3D molecular similarity calculation. 1. Method and assessment of virtual screening","volume":"51","author":"Liu","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"2023012810221664100_bts651-B4","doi-asserted-by":"crossref","first-page":"2347","DOI":"10.1093\/bioinformatics\/btq430","article-title":"Cytoscape Web: an interactive web-based network browser","volume":"26","author":"Lopes","year":"2010","journal-title":"Bioinformatics"},{"key":"2023012810221664100_bts651-B5","doi-asserted-by":"crossref","first-page":"3564","DOI":"10.1021\/jm200139j","article-title":"SHAFTS: a hybrid approach for 3D molecular similarity calculation. 2. Prospective case study in the discovery of diverse p90 ribosomal S6 protein kinase 2 inhibitors to suppress cell migration","volume":"54","author":"Lu","year":"2011","journal-title":"J. Med. Chem."},{"key":"2023012810221664100_bts651-B6","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","article-title":"Open Babel: an open chemical toolbox","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Cheminform."},{"key":"2023012810221664100_bts651-B7","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1016\/j.ecoenv.2012.03.018","article-title":"Predicting multiple ecotoxicological profiles in agrochemical fungicides: a multi-species chemoinformatic approach","volume":"80","author":"Speck-Planche","year":"2012","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"2023012810221664100_bts651-B8","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1016\/j.chemolab.2011.11.010","article-title":"Fragment-based approach for the in silico discovery of multi-target insecticides","volume":"111","author":"Speck-Planche","year":"2012","journal-title":"Chemometr. Intell. Lab."},{"key":"2023012810221664100_bts651-B9","doi-asserted-by":"crossref","first-page":"589","DOI":"10.2174\/138620705774575300","article-title":"High throughput screening in agrochemical research","volume":"8","author":"Tietjen","year":"2005","journal-title":"Comb. Chem. High Throughput Screen"},{"key":"2023012810221664100_bts651-B10","doi-asserted-by":"crossref","first-page":"278","DOI":"10.1039\/b100919m","article-title":"Structure-based design of agrochemicals","volume":"19","author":"Walter","year":"2002","journal-title":"Nat. Prod. 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