{"id":"https://openalex.org/W2027267396","doi":"https://doi.org/10.1021/ci900204y","title":"LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening","display_name":"LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening","publication_year":2009,"publication_date":"2009-08-17","ids":{"openalex":"https://openalex.org/W2027267396","doi":"https://doi.org/10.1021/ci900204y","mag":"2027267396","pmid":"https://pubmed.ncbi.nlm.nih.gov/19685924"},"language":"en","primary_location":{"id":"doi:10.1021/ci900204y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900204y","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/A5030652794","display_name":"Sarah Kinnings","orcid":null},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]},{"id":"https://openalex.org/I4210157240","display_name":"Institute of Structural and Molecular Biology","ror":"https://ror.org/05wsetc54","country_code":"GB","type":"facility","lineage":["https://openalex.org/I124357947","https://openalex.org/I124357947","https://openalex.org/I4210157240","https://openalex.org/I45129253","https://openalex.org/I98259816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Sarah L. Kinnings","raw_affiliation_strings":["Institute of Molecular and Cellular Biology and Astbury Centre for Structural Molecular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Molecular and Cellular Biology and Astbury Centre for Structural Molecular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom","institution_ids":["https://openalex.org/I4210157240","https://openalex.org/I130828816"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015550435","display_name":"Richard M. Jackson","orcid":null},"institutions":[{"id":"https://openalex.org/I130828816","display_name":"University of Leeds","ror":"https://ror.org/024mrxd33","country_code":"GB","type":"education","lineage":["https://openalex.org/I130828816"]},{"id":"https://openalex.org/I4210157240","display_name":"Institute of Structural and Molecular Biology","ror":"https://ror.org/05wsetc54","country_code":"GB","type":"facility","lineage":["https://openalex.org/I124357947","https://openalex.org/I124357947","https://openalex.org/I4210157240","https://openalex.org/I45129253","https://openalex.org/I98259816"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Richard M. Jackson","raw_affiliation_strings":["Institute of Molecular and Cellular Biology and Astbury Centre for Structural Molecular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Molecular and Cellular Biology and Astbury Centre for Structural Molecular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom","institution_ids":["https://openalex.org/I4210157240","https://openalex.org/I130828816"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5015550435"],"corresponding_institution_ids":["https://openalex.org/I130828816","https://openalex.org/I4210157240"],"apc_list":null,"apc_paid":null,"fwci":6.7364,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.97066503,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"49","issue":"9","first_page":"2056","last_page":"2066"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.987500011920929,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9854999780654907,"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/virtual-screening","display_name":"Virtual screening","score":0.8107079267501831},{"id":"https://openalex.org/keywords/matching","display_name":"Matching (statistics)","score":0.5892682075500488},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5509393215179443},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4853347837924957},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.38682904839515686},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3712744414806366},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3416594862937927},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.227838397026062},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.2204614281654358},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17102548480033875},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.11171892285346985},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.0877220630645752},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08598646521568298}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8107079267501831},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.5892682075500488},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5509393215179443},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4853347837924957},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38682904839515686},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3712744414806366},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3416594862937927},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.227838397026062},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.2204614281654358},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17102548480033875},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.11171892285346985},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0877220630645752},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08598646521568298}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900204y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900204y","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:19685924","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19685924","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W1963917497","https://openalex.org/W1969657447","https://openalex.org/W1970208561","https://openalex.org/W1972155638","https://openalex.org/W1981214699","https://openalex.org/W1989856356","https://openalex.org/W1990451437","https://openalex.org/W1990627326","https://openalex.org/W2000541041","https://openalex.org/W2002755329","https://openalex.org/W2006436808","https://openalex.org/W2010611751","https://openalex.org/W2014501798","https://openalex.org/W2015907087","https://openalex.org/W2019538911","https://openalex.org/W2024224430","https://openalex.org/W2027065525","https://openalex.org/W2039197391","https://openalex.org/W2041946761","https://openalex.org/W2043204069","https://openalex.org/W2049961577","https://openalex.org/W2052943632","https://openalex.org/W2055043387","https://openalex.org/W2058820833","https://openalex.org/W2068487566","https://openalex.org/W2074978477","https://openalex.org/W2075186867","https://openalex.org/W2081266727","https://openalex.org/W2081322171","https://openalex.org/W2083848896","https://openalex.org/W2085126686","https://openalex.org/W2094120651","https://openalex.org/W2109885520","https://openalex.org/W2112912103","https://openalex.org/W2116898701","https://openalex.org/W2121895929","https://openalex.org/W2125792789","https://openalex.org/W2127760066","https://openalex.org/W2130479394","https://openalex.org/W2132620282","https://openalex.org/W2150174781","https://openalex.org/W2157491247","https://openalex.org/W2159822007","https://openalex.org/W2166393142","https://openalex.org/W2209906241","https://openalex.org/W2210622668"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W3003855012","https://openalex.org/W2059230675","https://openalex.org/W2347569454","https://openalex.org/W4241018400","https://openalex.org/W4211208557","https://openalex.org/W1566373881"],"abstract_inverted_index":{"We":[0,60,76],"have":[1],"developed":[2],"a":[3,20,39,44,49,96,101,108,116,120],"new":[4],"virtual":[5],"screening":[6],"(VS)":[7],"method":[8,33,111],"called":[9],"LigMatch":[10,63,130],"and":[11,22,154],"evaluated":[12],"its":[13,146,155],"performance":[14,84],"on":[15,71,78],"13":[16,73],"protein":[17,103],"targets":[18],"using":[19,48,89],"filtered":[21],"clustered":[23],"version":[24],"of":[25,28,122,137],"the":[26,72,135,141],"directory":[27],"useful":[29],"decoys":[30],"(DUD).":[31],"The":[32],"uses":[34],"3D":[35],"structural":[36],"comparison":[37],"to":[38,55,79,114,140,150],"crystallographically":[40],"determined":[41],"ligand":[42,99,117],"in":[43,53,134],"bioactive":[45,124],"'template'":[46],"conformation,":[47],"geometric":[50],"hashing":[51],"method,":[52],"order":[54],"prioritize":[56],"each":[57],"database":[58],"compound.":[59],"show":[61,128],"that":[62,81,129],"outperforms":[64],"several":[65],"other":[66],"widely":[67],"used":[68,113],"VS":[69,83],"methods":[70,153],"DUD":[74],"targets.":[75],"go":[77],"demonstrate":[80],"improved":[82],"can":[85],"be":[86],"gained":[87],"from":[88,119],"multiple,":[90],"structurally":[91],"diverse":[92],"templates":[93],"rather":[94],"than":[95],"single":[97],"template":[98,118,142],"for":[100,157],"particular":[102],"target.":[104],"In":[105],"this":[106],"case,":[107],"2D":[109,138,152],"fingerprint-based":[110],"is":[112],"select":[115],"set":[121],"known":[123],"conformations.":[125],"Furthermore,":[126],"we":[127],"performs":[131],"well":[132],"even":[133],"absence":[136],"similarity":[139],"ligands,":[143],"thereby":[144],"demonstrating":[145],"robustness":[147],"with":[148],"respect":[149],"purely":[151],"potential":[156],"scaffold":[158],"hopping.":[159]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}