{"id":"https://openalex.org/W2120168084","doi":"https://doi.org/10.1186/s13321-014-0042-6","title":"Quantitative estimation of pesticide-likeness for agrochemical discovery","display_name":"Quantitative estimation of pesticide-likeness for agrochemical discovery","publication_year":2014,"publication_date":"2014-09-11","ids":{"openalex":"https://openalex.org/W2120168084","doi":"https://doi.org/10.1186/s13321-014-0042-6","mag":"2120168084","pmid":"https://pubmed.ncbi.nlm.nih.gov/25264458"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-014-0042-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-014-0042-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-014-0042-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-014-0042-6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001136257","display_name":"Sorin Avram","orcid":"https://orcid.org/0000-0002-4816-7446"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Sorin Avram","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania","Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, Timisoara, Romania"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008198553","display_name":"Simona Funar\u2010Timofei","orcid":"https://orcid.org/0000-0002-6786-6584"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Simona Funar-Timofei","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania","Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, Timisoara, Romania"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009965452","display_name":"Ana Borota","orcid":"https://orcid.org/0000-0003-1138-8357"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Ana Borota","raw_affiliation_strings":["Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania","Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, Timisoara, Romania"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, 24 Mihai Viteazul Avenue, 300223 Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, Institute of Chemistry of Romanian Academy Timisoara, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022517783","display_name":"Sridhar Rao Chennamaneni","orcid":null},"institutions":[{"id":"https://openalex.org/I4210091129","display_name":"GVK (India)","ror":"https://ror.org/00eqbn006","country_code":"IN","type":"company","lineage":["https://openalex.org/I4210091129"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sridhar Rao Chennamaneni","raw_affiliation_strings":["GVK Biosciences Pvt. Ltd., S1, Phase-1, Technocrats Industrial Estate, Balanagar Hyderabad, 500 037 India","GVK Biosciences Pvt. Ltd., Hyderabad, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GVK Biosciences Pvt. Ltd., S1, Phase-1, Technocrats Industrial Estate, Balanagar Hyderabad, 500 037 India","institution_ids":["https://openalex.org/I4210091129"]},{"raw_affiliation_string":"GVK Biosciences Pvt. Ltd., Hyderabad, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043305376","display_name":"Anil Kumar Manchala","orcid":null},"institutions":[{"id":"https://openalex.org/I4210091129","display_name":"GVK (India)","ror":"https://ror.org/00eqbn006","country_code":"IN","type":"company","lineage":["https://openalex.org/I4210091129"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Anil Kumar Manchala","raw_affiliation_strings":["GVK Biosciences Pvt. Ltd., S1, Phase-1, Technocrats Industrial Estate, Balanagar Hyderabad, 500 037 India","GVK Biosciences Pvt. Ltd., Hyderabad, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"GVK Biosciences Pvt. Ltd., S1, Phase-1, Technocrats Industrial Estate, Balanagar Hyderabad, 500 037 India","institution_ids":["https://openalex.org/I4210091129"]},{"raw_affiliation_string":"GVK Biosciences Pvt. Ltd., Hyderabad, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056365720","display_name":"Sorel Mure\u015fan","orcid":"https://orcid.org/0000-0003-2386-0436"},"institutions":[{"id":"https://openalex.org/I85920734","display_name":"Univesity of Life Science \"King Mihai I\" from Timisoara","ror":"https://ror.org/02pjx9m11","country_code":"RO","type":"education","lineage":["https://openalex.org/I85920734"]}],"countries":["RO"],"is_corresponding":true,"raw_author_name":"Sorel Muresan","raw_affiliation_strings":["Food Control Department, Banat's University of Agricultural Sciences and Veterinary Medicine, Calea Aradului 119, 300645 Timisoara, Romania","Food Control Department, Banat's University of Agricultural Sciences and Veterinary Medicine, Timisoara, Romania"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Food Control Department, Banat's University of Agricultural Sciences and Veterinary Medicine, Calea Aradului 119, 300645 Timisoara, Romania","institution_ids":["https://openalex.org/I85920734"]},{"raw_affiliation_string":"Food Control Department, Banat's University of Agricultural Sciences and Veterinary Medicine, Timisoara, Romania","institution_ids":["https://openalex.org/I85920734"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5056365720"],"corresponding_institution_ids":["https://openalex.org/I85920734"],"apc_list":{"value":2190,"currency":"USD","value_usd":2190},"apc_paid":{"value":2190,"currency":"USD","value_usd":2190},"fwci":5.2364,"has_fulltext":true,"cited_by_count":100,"citation_normalized_percentile":{"value":0.95972663,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"6","issue":"1","first_page":"42","last_page":"42"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4862000048160553,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.4862000048160553,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11423","display_name":"Pesticide Residue Analysis and Safety","score":0.08070000261068344,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13297","display_name":"History and advancements in chemistry","score":0.03999999910593033,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/agrochemical","display_name":"Agrochemical","score":0.809425950050354},{"id":"https://openalex.org/keywords/parameterized-complexity","display_name":"Parameterized complexity","score":0.6063263416290283},{"id":"https://openalex.org/keywords/pesticide","display_name":"Pesticide","score":0.5834515690803528},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5168653130531311},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.4765886962413788},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3839229941368103},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33303362131118774},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.20351669192314148},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.1732451617717743}],"concepts":[{"id":"https://openalex.org/C207581243","wikidata":"https://www.wikidata.org/wiki/Q2746959","display_name":"Agrochemical","level":3,"score":0.809425950050354},{"id":"https://openalex.org/C165464430","wikidata":"https://www.wikidata.org/wiki/Q1570441","display_name":"Parameterized complexity","level":2,"score":0.6063263416290283},{"id":"https://openalex.org/C161176658","wikidata":"https://www.wikidata.org/wiki/Q131656","display_name":"Pesticide","level":2,"score":0.5834515690803528},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5168653130531311},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.4765886962413788},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3839229941368103},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33303362131118774},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.20351669192314148},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.1732451617717743},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C118518473","wikidata":"https://www.wikidata.org/wiki/Q11451","display_name":"Agriculture","level":2,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C6557445","wikidata":"https://www.wikidata.org/wiki/Q173113","display_name":"Agronomy","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/s13321-014-0042-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-014-0042-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-014-0042-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:25264458","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25264458","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:4173135","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4173135","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-014-0042-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-014-0042-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-014-0042-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323899","display_name":"Academia Rom\u00e2na","ror":"https://ror.org/0561n6946"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2120168084.pdf","grobid_xml":"https://content.openalex.org/works/W2120168084.grobid-xml"},"referenced_works_count":28,"referenced_works":["https://openalex.org/W1574994167","https://openalex.org/W1576815711","https://openalex.org/W1968098666","https://openalex.org/W1969131428","https://openalex.org/W1975293246","https://openalex.org/W1997611228","https://openalex.org/W2007797944","https://openalex.org/W2020859943","https://openalex.org/W2033495141","https://openalex.org/W2034549041","https://openalex.org/W2049419532","https://openalex.org/W2052907531","https://openalex.org/W2057993701","https://openalex.org/W2058448114","https://openalex.org/W2092155280","https://openalex.org/W2103243650","https://openalex.org/W2105649494","https://openalex.org/W2134289054","https://openalex.org/W2135732933","https://openalex.org/W2151028167","https://openalex.org/W2157825442","https://openalex.org/W2158698691","https://openalex.org/W2169303530","https://openalex.org/W2171935040","https://openalex.org/W2313968233","https://openalex.org/W2322670432","https://openalex.org/W2582743722","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2051058708","https://openalex.org/W4389883694","https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W2348218938","https://openalex.org/W2357045429","https://openalex.org/W3106962300","https://openalex.org/W2900716511"],"abstract_inverted_index":{"BACKGROUND:":[0],"The":[1,25,140],"design":[2],"of":[3,18,27,35,49,57,71,89,94,99,104,112,129,136,175,177,184,197,215,220,225,230],"chemical":[4,179],"libraries,":[5],"an":[6,160],"early":[7],"step":[8],"in":[9,181],"agrochemical":[10,185],"discovery":[11],"programs,":[12],"is":[13,30],"frequently":[14],"addressed":[15],"by":[16,67,116],"means":[17],"qualitative":[19],"physicochemical":[20],"and/or":[21],"topological":[22],"rule-based":[23],"methods.":[24],"aim":[26],"this":[28],"study":[29],"to":[31,78,147,163,204],"develop":[32],"quantitative":[33,119,142],"estimates":[34],"herbicide-":[36],"(QEH),":[37],"insecticide-":[38],"(QEI),":[39],"fungicide-":[40],"(QEF),":[41],"and,":[42],"finally,":[43],"pesticide-likeness":[44,154,176,191],"(QEP).":[45],"In":[46,121],"the":[47,55,68,110,117,127,130,145,172,182,195],"assessment":[48,143],"these":[50],"definitions,":[51],"we":[52,108,125],"relied":[53],"on":[54],"concept":[56,196],"desirability":[58,198],"functions.":[59],"RESULTS:":[60],"We":[61],"found":[62],"a":[63,122],"simple":[64],"function,":[65],"shared":[66],"three":[69],"classes":[70],"pesticides,":[72],"parameterized":[73,200],"particularly,":[74],"for":[75,171,190,201],"six,":[76,202],"easy":[77,203],"compute,":[79,205],"independent":[80,206],"and":[81,102,158,207,228],"interpretable,":[82,208],"molecular":[83,85,209,211],"properties:":[84,210],"weight,":[86,212],"logP,":[87,213],"number":[88,93,98,103,214,219,224,229],"hydrogen":[90,95,216,221],"bond":[91,96,217,222],"acceptors,":[92,218],"donors,":[97,223],"rotatable":[100,226],"bounds":[101,227],"aromatic":[105,231],"rings.":[106,232],"Subsequently,":[107],"describe":[109],"scoring":[111,131],"each":[113],"pesticide":[114],"class":[115],"corresponding":[118],"estimate.":[120],"comparative":[123],"study,":[124],"assessed":[126],"performance":[128],"functions":[132,199],"using":[133,194],"extensive":[134],"datasets":[135],"patented":[137],"pesticides.":[138,166],"CONCLUSIONS:":[139],"hereby-established":[141],"has":[144],"ability":[146],"rank":[148],"compounds":[149],"whether":[150],"they":[151],"fail":[152],"well-established":[153],"rules":[155],"or":[156],"not,":[157],"offer":[159],"efficient":[161,173],"way":[162],"prioritize":[164],"(class-specific)":[165],"These":[167],"findings":[168],"are":[169],"valuable":[170],"estimation":[174],"vast":[178],"libraries":[180],"field":[183],"discovery.":[186],"Graphical":[187],"AbstractQuantitative":[188],"models":[189],"were":[192],"derived":[193]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":12},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":9},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":3}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}