{"id":"https://openalex.org/W2020383072","doi":"https://doi.org/10.1021/ci300178e","title":"Identification of Ligand Templates using Local Structure Alignment for Structure-Based Drug Design","display_name":"Identification of Ligand Templates using Local Structure Alignment for Structure-Based Drug Design","publication_year":2012,"publication_date":"2012-09-16","ids":{"openalex":"https://openalex.org/W2020383072","doi":"https://doi.org/10.1021/ci300178e","mag":"2020383072","pmid":"https://pubmed.ncbi.nlm.nih.gov/22978550"},"language":"en","primary_location":{"id":"doi:10.1021/ci300178e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300178e","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/A5112284767","display_name":"Hui Sun Lee","orcid":null},"institutions":[{"id":"https://openalex.org/I146416000","display_name":"University of Kansas","ror":"https://ror.org/001tmjg57","country_code":"US","type":"education","lineage":["https://openalex.org/I146416000"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Hui Sun Lee","raw_affiliation_strings":["Department of Molecular Biosciences and Center for\rBioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Biosciences and Center for\rBioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States","institution_ids":["https://openalex.org/I146416000"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030884127","display_name":"Wonpil Im","orcid":"https://orcid.org/0000-0001-5642-6041"},"institutions":[{"id":"https://openalex.org/I146416000","display_name":"University of Kansas","ror":"https://ror.org/001tmjg57","country_code":"US","type":"education","lineage":["https://openalex.org/I146416000"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Wonpil Im","raw_affiliation_strings":["Department of Molecular Biosciences and Center for\rBioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States","Department of Molecular Biosciences and Center for#R#Bioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Biosciences and Center for\rBioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States","institution_ids":["https://openalex.org/I146416000"]},{"raw_affiliation_string":"Department of Molecular Biosciences and Center for#R#Bioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States","institution_ids":["https://openalex.org/I146416000"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5112284767"],"corresponding_institution_ids":["https://openalex.org/I146416000"],"apc_list":null,"apc_paid":null,"fwci":3.8354,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.93417537,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"52","issue":"10","first_page":"2784","last_page":"2795"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9937999844551086,"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"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9889000058174133,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.7349362373352051},{"id":"https://openalex.org/keywords/template","display_name":"Template","score":0.654608428478241},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5370693802833557},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.5100470185279846},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5071375370025635},{"id":"https://openalex.org/keywords/target-protein","display_name":"Target protein","score":0.5002703666687012},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.49470922350883484},{"id":"https://openalex.org/keywords/structural-alignment","display_name":"Structural alignment","score":0.48634177446365356},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.4825005531311035},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.47638529539108276},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4685094654560089},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3569401204586029},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.32507431507110596},{"id":"https://openalex.org/keywords/sequence-alignment","display_name":"Sequence alignment","score":0.28182253241539},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19022303819656372},{"id":"https://openalex.org/keywords/peptide-sequence","display_name":"Peptide sequence","score":0.1660880744457245},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.14495310187339783},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.12427669763565063},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.08719757199287415}],"concepts":[{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.7349362373352051},{"id":"https://openalex.org/C82714645","wikidata":"https://www.wikidata.org/wiki/Q438331","display_name":"Template","level":2,"score":0.654608428478241},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5370693802833557},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.5100470185279846},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5071375370025635},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.5002703666687012},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.49470922350883484},{"id":"https://openalex.org/C4668613","wikidata":"https://www.wikidata.org/wiki/Q4116110","display_name":"Structural alignment","level":5,"score":0.48634177446365356},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.4825005531311035},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.47638529539108276},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4685094654560089},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3569401204586029},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.32507431507110596},{"id":"https://openalex.org/C45484198","wikidata":"https://www.wikidata.org/wiki/Q827246","display_name":"Sequence alignment","level":4,"score":0.28182253241539},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19022303819656372},{"id":"https://openalex.org/C167625842","wikidata":"https://www.wikidata.org/wiki/Q899763","display_name":"Peptide sequence","level":3,"score":0.1660880744457245},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.14495310187339783},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.12427669763565063},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.08719757199287415},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"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/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":"D031622","descriptor_name":"Artocarpus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D031622","descriptor_name":"Artocarpus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D031622","descriptor_name":"Artocarpus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D035721","descriptor_name":"Pterocarpus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D035721","descriptor_name":"Pterocarpus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D035721","descriptor_name":"Pterocarpus","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci300178e","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300178e","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:22978550","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22978550","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},{"id":"pmh:oai:kuscholarworks.ku.edu:1808/24229","is_oa":false,"landing_page_url":"http://hdl.handle.net/1808/24229","pdf_url":null,"source":{"id":"https://openalex.org/S4306400421","display_name":"KU ScholarWorks (The University of Kansas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I146416000","host_organization_name":"University of Kansas","host_organization_lineage":["https://openalex.org/I146416000"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:europepmc.org:2791556","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3478504","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.7200000286102295,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W253094825","https://openalex.org/W1530397352","https://openalex.org/W1833375958","https://openalex.org/W1963553206","https://openalex.org/W1968450779","https://openalex.org/W1981254997","https://openalex.org/W1983194490","https://openalex.org/W1983970695","https://openalex.org/W1995164506","https://openalex.org/W1995278899","https://openalex.org/W2006481713","https://openalex.org/W2006732267","https://openalex.org/W2018530279","https://openalex.org/W2021954541","https://openalex.org/W2022058405","https://openalex.org/W2041417685","https://openalex.org/W2064253035","https://openalex.org/W2079953901","https://openalex.org/W2091748192","https://openalex.org/W2096863497","https://openalex.org/W2102245393","https://openalex.org/W2112109058","https://openalex.org/W2115213105","https://openalex.org/W2123032501","https://openalex.org/W2127597332","https://openalex.org/W2129046747","https://openalex.org/W2130479394","https://openalex.org/W2132395520","https://openalex.org/W2136567909","https://openalex.org/W2138770756","https://openalex.org/W2143210482","https://openalex.org/W2144258433","https://openalex.org/W2144477832","https://openalex.org/W2146940292","https://openalex.org/W2152326664","https://openalex.org/W2153193090","https://openalex.org/W2154939550","https://openalex.org/W2156504093","https://openalex.org/W2158707826","https://openalex.org/W2183091601"],"related_works":["https://openalex.org/W2073953701","https://openalex.org/W2740792986","https://openalex.org/W2014499409","https://openalex.org/W1974126272","https://openalex.org/W2044467472","https://openalex.org/W2613371097","https://openalex.org/W3163693684","https://openalex.org/W2124216030","https://openalex.org/W2950806586","https://openalex.org/W4304140872"],"abstract_inverted_index":{"With":[0],"a":[1,25,48,79,106,139,144,205,219],"rapid":[2],"increase":[3],"in":[4,24,93,156],"the":[5,11,29,32,35,91,94,109,123,128,153,161,184,197,223],"number":[6],"of":[7,31,84,114,160,173],"high-resolution":[8],"protein-ligand":[9,13,60,131],"structures,":[10],"known":[12,59],"structures":[14,71,194],"can":[15,187,217],"be":[16,188,218],"used":[17,98,189],"to":[18,68,78,104,137,152,183,190,196,222],"gain":[19],"insight":[20],"into":[21],"ligand-binding":[22],"modes":[23],"target":[26,110,154,185,198],"protein.":[27,111,199],"On":[28],"basis":[30],"fact":[33],"that":[34,148,170,204],"structurally":[36],"similar":[37,73,151],"binding":[38],"sites":[39],"share":[40],"information":[41],"about":[42],"their":[43],"ligands,":[44],"we":[45],"have":[46],"developed":[47],"local":[49,55],"structure":[50,56,62,82,132,225],"alignment":[51],"tool,":[52],"G-LoSA":[53,67,115,134],"(graph-based":[54],"alignment).":[57],"The":[58,112],"binding-site":[61,70,81],"library":[63],"is":[64,116,135,149],"searched":[65],"by":[66],"detect":[69],"with":[72,180],"geometry":[74],"and":[75,87,216],"physicochemical":[76],"properties":[77],"query":[80],"regardless":[83],"sequence":[85],"continuity":[86],"protein":[88,146],"fold.":[89],"Then,":[90],"ligands":[92,179],"identified":[95],"complexes":[96],"are":[97],"as":[99],"templates":[100],"(i.e.,":[101],"template":[102,141,178],"ligands)":[103],"predict/design":[105],"ligand":[107,142,155,186,193,207,214],"for":[108,211],"performance":[113],"validated":[117],"against":[118],"76":[119],"benchmark":[120,162,167],"targets":[121],"from":[122,176],"Astex":[124],"diverse":[125],"set.":[126],"Using":[127],"currently":[129],"available":[130],"library,":[133],"able":[136],"identify":[138],"single":[140],"(from":[143],"nonhomologous":[145],"complex)":[147],"highly":[150],"more":[157],"than":[158],"half":[159],"targets.":[163],"In":[164],"addition,":[165],"our":[166],"analyses":[168],"show":[169],"an":[171],"assembly":[172],"structural":[174],"fragments":[175],"multiple":[177],"partial":[181],"similarity":[182],"design":[191,215],"novel":[192],"specific":[195],"This":[200],"study":[201],"clearly":[202],"indicates":[203],"template-based":[206],"modeling":[208],"has":[209],"potential":[210],"de":[212],"novo":[213],"complementary":[220],"approach":[221],"receptor":[224],"based":[226],"methods.":[227]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":5}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}