{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,28]],"date-time":"2025-09-28T00:03:03Z","timestamp":1759017783626,"version":"3.44.0"},"reference-count":40,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2018,5,1]],"date-time":"2018-05-01T00:00:00Z","timestamp":1525132800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2018,5,1]],"date-time":"2018-05-01T00:00:00Z","timestamp":1525132800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"name":"Araucaria Foundation","award":["2010\/7354"],"award-info":[{"award-number":["2010\/7354"]}]},{"DOI":"10.13039\/501100002322","name":"CAPES","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"crossref","award":["14\/2014"],"award-info":[{"award-number":["14\/2014"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Ecotoxicology and Environmental Safety"],"published-print":{"date-parts":[[2018,5]]},"DOI":"10.1016\/j.ecoenv.2018.02.016","type":"journal-article","created":{"date-parts":[[2018,2,9]],"date-time":"2018-02-09T02:07:10Z","timestamp":1518142030000},"page":"175-180","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport"],"prefix":"10.1016","volume":"153","author":[{"given":"Taisa Pereira Piacentini","family":"Ribeiro","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fl\u00e1via Giovana","family":"Manarin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Eduardo","family":"Borges de Melo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.ecoenv.2018.02.016_bib1","doi-asserted-by":"crossref","first-page":"1576","DOI":"10.4067\/S0717-97072008000300005","article-title":"Internal test set (ITS) method: a new cross-validation technique to assess the predictive capability of QSAR models. Application to a benchmark set of steroids","volume":"53","author":"Besal\u00fa","year":"2008","journal-title":"J. Chil. Chem. Soc."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib2","article-title":"The role of computational medicinal chemistry in the drug discovery process","author":"Csizmadia","year":"2000","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib3","doi-asserted-by":"crossref","first-page":"505","DOI":"10.1002\/ps.2333","article-title":"Why have no new herbicide modes of action appeared in recent years?","volume":"68","author":"Duke","year":"2012","journal-title":"Pest. Manag. Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib4","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1590\/S0100-40422002000300017","article-title":"Sele\u00e7\u00e3o de vari\u00e1veis em QSAR","volume":"25","author":"Ferreira","year":"2002","journal-title":"Quim. Nova"},{"key":"10.1016\/j.ecoenv.2018.02.016_bib5","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1590\/S0100-40422001000500013","article-title":"Proposition, validation and analysis of QSAR models","volume":"24","author":"Gaudio","year":"2001","journal-title":"Quim. Nova"},{"key":"10.1016\/j.ecoenv.2018.02.016_bib6","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","article-title":"Beware ofq2!","volume":"20","author":"Golbraikh","year":"2002","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib7","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1023\/A:1025386326946","article-title":"Rational selection of training and test sets for the development of validated QSAR models","volume":"17","author":"Golbraikh","year":"2003","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib8","doi-asserted-by":"crossref","first-page":"6531","DOI":"10.1016\/j.bmc.2013.08.030","article-title":"Antimycobacterial and herbicidal activity of ring-substituted 1-hydroxynaphthalene-2-carboxanilides","volume":"21","author":"Gonec","year":"2013","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib9","doi-asserted-by":"crossref","first-page":"1192","DOI":"10.1021\/ci034039+","article-title":"TOPS-MODE based QSARs derived from heterogeneous series of compounds. Applications to the design of new herbicides","volume":"43","author":"Gonz\u00e1lez","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib10","doi-asserted-by":"crossref","first-page":"D420","DOI":"10.1093\/nar\/gkr900","article-title":"A crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration","volume":"40","author":"Gra\u017eulis","year":"2012","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib11","doi-asserted-by":"crossref","first-page":"1351","DOI":"10.1002\/ps.3727","article-title":"Current state of herbicides in herbicide-resistant crops","volume":"70","author":"Green","year":"2014","journal-title":"Pest. Manag. Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib12","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1614\/0043-1745(2000)048[0160:LDHAO]2.0.CO;2","article-title":"Light-dependent herbicides: an overview","volume":"48","author":"Hess","year":"2000","journal-title":"Weed Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib13","doi-asserted-by":"crossref","first-page":"893","DOI":"10.1021\/cr020033s","article-title":"The combinatorial synthesis of bicyclic privileged structures or privileged substructures","volume":"103","author":"Horton","year":"2003","journal-title":"Chem. Rev."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib14","doi-asserted-by":"crossref","first-page":"1201","DOI":"10.1080\/13543776.2016.1216545","article-title":"Therapeutic significance of quinolines: a patent review (2013\u20132015)","volume":"26","author":"Hussaini","year":"2016","journal-title":"Expert. Opin. Ther. Pat."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib15","doi-asserted-by":"crossref","first-page":"1757","DOI":"10.1021\/ci3001277","article-title":"ZINC: a free tool to discover chemistry for biology","volume":"52","author":"Irwin","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib16","doi-asserted-by":"crossref","first-page":"770","DOI":"10.1590\/S0103-50532009000400021","article-title":"Basic validation procedures for regression models in QSAR and QSPR studies: theory and application","volume":"20","author":"Kiralj","year":"2009","journal-title":"J. Braz. Chem. Soc."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib17","doi-asserted-by":"crossref","first-page":"2553","DOI":"10.1021\/jm970732a","article-title":"Three-dimensional quantitative similarity\u2013activity relationships (3D QSAR) from SEAL similarity matrices","volume":"41","author":"Kubinyi","year":"1998","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib18","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/j.jmgm.2013.12.004","article-title":"Multivariate SAR and QSAR of cucurbitacin derivatives as cytotoxic compounds in a human lung adenocarcinoma cell line","volume":"48","author":"Lang","year":"2014","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib19","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.3390\/ijms10051978","article-title":"Current mathematical methods used in QSAR\/QSPR studies","volume":"10","author":"Liu","year":"2009","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib20","first-page":"554","article-title":"QSAR modeling: a new open source computational package to generate and validate QSAR models","volume":"26","author":"Martins","year":"2009","journal-title":"Quim. Nova"},{"key":"10.1016\/j.ecoenv.2018.02.016_bib21","doi-asserted-by":"crossref","first-page":"1280","DOI":"10.1016\/j.bmc.2006.11.020","article-title":"Investigating biological activity spectrum for novel quinoline analogues","volume":"15","author":"Musiol","year":"2007","journal-title":"Bioorg. Med. Chem."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib22","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1080\/08927022.2013.801076","article-title":"Development of classification and regression based QSAR models and in silico screening of skin sensitization potential of diverse organic chemicals","volume":"40","author":"Nandy","year":"2014","journal-title":"Mol. Simul."},{"year":"2007","series-title":"Guidance Document on the Validation of (Quantitative) Structure Activity Relationship [(Q)SAR] Models","author":"OECD","key":"10.1016\/j.ecoenv.2018.02.016_bib23"},{"key":"10.1016\/j.ecoenv.2018.02.016_bib24","doi-asserted-by":"crossref","first-page":"194","DOI":"10.1016\/j.chemolab.2011.03.011","article-title":"Further exploring rm2 metrics for validation of QSPR models","volume":"107","author":"Ojha","year":"2011","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib25","unstructured":"Oliveira Jr, R.S., Constantin, J., Inoue, M.H., 2011. Biologia e manejo de plantas daninhas. Ominipax, Curitiba."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib26","first-page":"134","article-title":"Strategies of virtual screening in medicinal chemistry","volume":"3","author":"Passeri","year":"2018","journal-title":"Int. J. Quant. Struct. Prop. Relat."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib27","doi-asserted-by":"crossref","first-page":"1921","DOI":"10.2174\/092986712800167356","article-title":"Privileged structures - dream or reality: preferential organization of azanaphthalene scaffold","volume":"19","author":"Polanski","year":"2012","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib28","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1146\/annurev-arplant-042809-112119","article-title":"Evolution in action: plants resistant to herbicides","volume":"61","author":"Powles","year":"2010","journal-title":"Annu. Rev. Plant. Biol."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib29","doi-asserted-by":"crossref","first-page":"491","DOI":"10.2174\/138955712800493861","article-title":"On the use of the metric rm2 as an effective tool for validation of QSAR models in computational drug design and predictive toxicology","volume":"12","author":"Roy","year":"2012","journal-title":"Mini Rev. Med. Chem."},{"year":"2015","series-title":"Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment","author":"Roy","key":"10.1016\/j.ecoenv.2018.02.016_bib30"},{"key":"10.1016\/j.ecoenv.2018.02.016_bib31","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.chemolab.2016.01.008","article-title":"Be aware of error measures. Further studies on validation of predictive QSAR models","volume":"152","author":"Roy","year":"2016","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib32","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1007\/s12539-015-0019-9","article-title":"Identification of 3-nitro-2,4,6-trihydroxybenzamide derivatives as photosynthetic electron transport inhibitors by QSAR and pharmacophore studies","volume":"8","author":"Sharma","year":"2016","journal-title":"Interdiscip. Sci. Comput. Life Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib33","doi-asserted-by":"crossref","first-page":"2129","DOI":"10.1021\/jm950589q","article-title":"Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition","volume":"39","author":"Silverman","year":"1996","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib34","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1002\/cem.1192","article-title":"Sorting variables by using informative vectors as a strategy for feature selection in multivariate regression","volume":"23","author":"Te\u00f3filo","year":"2009","journal-title":"J. Chemom."},{"year":"2009","series-title":"Molecular Descriptors for Chemoinformatics","author":"Todeschini","key":"10.1016\/j.ecoenv.2018.02.016_bib35"},{"key":"10.1016\/j.ecoenv.2018.02.016_bib36","doi-asserted-by":"crossref","first-page":"3494","DOI":"10.2174\/138161207782794257","article-title":"Predictive QSAR modeling workflow, model applicability domains, and virtual screening","volume":"13","author":"Tropsha","year":"2007","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib37","doi-asserted-by":"crossref","first-page":"1649","DOI":"10.2174\/1381612033454568","article-title":"Pharmacophore discovery \u2013 lessons learned","volume":"9","author":"van Drie","year":"2003","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib38","doi-asserted-by":"crossref","first-page":"2585","DOI":"10.1007\/s10661-012-2732-8","article-title":"Toxicological effects of major environmental pollutants: an overview","volume":"185","author":"Wasi","year":"2013","journal-title":"Environ. Monit. Assess."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib39","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","article-title":"SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules","volume":"28","author":"Weininger","year":"1988","journal-title":"J. Chem. Inform. Comp. Sci."},{"key":"10.1016\/j.ecoenv.2018.02.016_bib40","doi-asserted-by":"crossref","first-page":"552","DOI":"10.1021\/acs.jafc.5b05378","article-title":"Synthesis, herbicidal activity, and QSAR of novel N-benzothiazolyl-pyrimidine-2,4-diones as protoporphyrinogen oxidase inhibitors","volume":"64","author":"Zuo","year":"2016","journal-title":"J. Agric. Food Chem."}],"container-title":["Ecotoxicology and Environmental Safety"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0147651318300903?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0147651318300903?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,9,27]],"date-time":"2025-09-27T04:45:38Z","timestamp":1758948338000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0147651318300903"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,5]]},"references-count":40,"alternative-id":["S0147651318300903"],"URL":"https:\/\/doi.org\/10.1016\/j.ecoenv.2018.02.016","relation":{},"ISSN":["0147-6513"],"issn-type":[{"type":"print","value":"0147-6513"}],"subject":[],"published":{"date-parts":[[2018,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport","name":"articletitle","label":"Article Title"},{"value":"Ecotoxicology and Environmental Safety","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.ecoenv.2018.02.016","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2018 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}