{"id":"https://openalex.org/W2020756525","doi":"https://doi.org/10.1021/ci050397w","title":"Virtual Screening Using Binary Kernel Discrimination:\u2009 Analysis of Pesticide Data","display_name":"Virtual Screening Using Binary Kernel Discrimination:\u2009 Analysis of Pesticide Data","publication_year":2006,"publication_date":"2006-02-21","ids":{"openalex":"https://openalex.org/W2020756525","doi":"https://doi.org/10.1021/ci050397w","mag":"2020756525","pmid":"https://pubmed.ncbi.nlm.nih.gov/16562974"},"language":"en","primary_location":{"id":"doi:10.1021/ci050397w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050397w","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5058115639","display_name":"David J. Wilton","orcid":null},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"David J. Wilton","raw_affiliation_strings":["Department of Information Studies, University of Sheffield, Sheffield S10 2TN, UK","Department of Information Studies, University of Sheffield, Sheffield S10 2TN, UK#TAB#"],"affiliations":[{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Sheffield S10 2TN, UK","institution_ids":["https://openalex.org/I91136226"]},{"raw_affiliation_string":"Department of Information Studies, University of Sheffield, Sheffield S10 2TN, UK#TAB#","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042852708","display_name":"Robert F. Harrison","orcid":"https://orcid.org/0000-0002-9323-8637"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Robert F. Harrison","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Peter Willett","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102734175","display_name":"John Delaney","orcid":"https://orcid.org/0000-0003-2218-1167"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"John Delaney","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068880319","display_name":"Kevin W. Lawson","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kevin Lawson","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5045344383","display_name":"Graham Mullier","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Graham Mullier","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5058115639"],"corresponding_institution_ids":["https://openalex.org/I91136226"],"apc_list":null,"apc_paid":null,"fwci":4.9054,"has_fulltext":false,"cited_by_count":44,"citation_normalized_percentile":{"value":0.9541506,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"46","issue":"2","first_page":"471","last_page":"477"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9975000023841858,"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":0.9975000023841858,"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":0.9700999855995178,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9638000130653381,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/categorical-variable","display_name":"Categorical variable","score":0.80931156873703},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.6440659761428833},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.6226551532745361},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5729538202285767},{"id":"https://openalex.org/keywords/binary-number","display_name":"Binary number","score":0.5516447424888611},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5091180205345154},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4774820804595947},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.46233081817626953},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.45682647824287415},{"id":"https://openalex.org/keywords/data-set","display_name":"Data set","score":0.4505102336406708},{"id":"https://openalex.org/keywords/binary-data","display_name":"Binary data","score":0.439691424369812},{"id":"https://openalex.org/keywords/binary-classification","display_name":"Binary classification","score":0.429210901260376},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.42659521102905273},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4043009579181671},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.35159799456596375},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.33352696895599365},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09578078985214233},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.08890566229820251},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.07357144355773926}],"concepts":[{"id":"https://openalex.org/C5274069","wikidata":"https://www.wikidata.org/wiki/Q2285707","display_name":"Categorical variable","level":2,"score":0.80931156873703},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.6440659761428833},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.6226551532745361},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5729538202285767},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.5516447424888611},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5091180205345154},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4774820804595947},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.46233081817626953},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.45682647824287415},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.4505102336406708},{"id":"https://openalex.org/C2779190172","wikidata":"https://www.wikidata.org/wiki/Q4913888","display_name":"Binary data","level":3,"score":0.439691424369812},{"id":"https://openalex.org/C66905080","wikidata":"https://www.wikidata.org/wiki/Q17005494","display_name":"Binary classification","level":3,"score":0.429210901260376},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.42659521102905273},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4043009579181671},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.35159799456596375},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.33352696895599365},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09578078985214233},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.08890566229820251},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.07357144355773926},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010575","descriptor_name":"Pesticides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010575","descriptor_name":"Pesticides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010575","descriptor_name":"Pesticides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019992","descriptor_name":"Databases as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019992","descriptor_name":"Databases as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019992","descriptor_name":"Databases as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci050397w","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050397w","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:16562974","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16562974","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16","score":0.49000000953674316}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320670","display_name":"Wolfson Foundation","ror":"https://ror.org/0333xzh65"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":18,"referenced_works":["https://openalex.org/W1563088657","https://openalex.org/W1601835124","https://openalex.org/W1604938182","https://openalex.org/W1963717906","https://openalex.org/W1977503005","https://openalex.org/W1978576205","https://openalex.org/W1992808708","https://openalex.org/W2000541041","https://openalex.org/W2004864930","https://openalex.org/W2049241863","https://openalex.org/W2073963385","https://openalex.org/W2091734240","https://openalex.org/W2094125466","https://openalex.org/W2096729078","https://openalex.org/W2159822007","https://openalex.org/W2165618135","https://openalex.org/W2177508090","https://openalex.org/W2949243165"],"related_works":["https://openalex.org/W4386799044","https://openalex.org/W2773208253","https://openalex.org/W2560646951","https://openalex.org/W2972806945","https://openalex.org/W1540822325","https://openalex.org/W127555322","https://openalex.org/W3043237809","https://openalex.org/W4255933971","https://openalex.org/W2605086803","https://openalex.org/W1990672757"],"abstract_inverted_index":{"This":[0],"paper":[1],"discusses":[2],"the":[3,35,67],"use":[4],"of":[5,29,66],"binary":[6],"kernel":[7],"discrimination":[8],"(BKD)":[9],"for":[10,74],"identifying":[11],"potential":[12],"active":[13],"compounds":[14],"in":[15,26],"lead-discovery":[16],"programs.":[17],"BKD":[18],"was":[19,40],"compared":[20],"with":[21],"established":[22],"virtual":[23],"screening":[24],"methods":[25,46,68],"a":[27,57,70],"series":[28],"experiments":[30],"using":[31],"pesticide":[32,71],"data":[33,72,78],"from":[34,64],"Syngenta":[36],"corporate":[37],"database.":[38],"It":[39],"found":[41],"to":[42,45,56,69],"be":[43],"superior":[44],"based":[47],"on":[48],"similarity":[49],"searching":[50],"and":[51],"substructural":[52],"analysis":[53],"but":[54],"inferior":[55],"support":[58],"vector":[59],"machine.":[60],"Similar":[61],"conclusions":[62],"resulted":[63],"application":[65],"set":[73],"which":[75],"categorical":[76],"activity":[77],"were":[79],"available.":[80]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":5}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
