{"id":"https://openalex.org/W2045682025","doi":"https://doi.org/10.1021/ci4005496","title":"SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition","display_name":"SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition","publication_year":2013,"publication_date":"2013-12-12","ids":{"openalex":"https://openalex.org/W2045682025","doi":"https://doi.org/10.1021/ci4005496","mag":"2045682025","pmid":"https://pubmed.ncbi.nlm.nih.gov/24328054"},"language":"en","primary_location":{"id":"doi:10.1021/ci4005496","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci4005496","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/A5101761535","display_name":"Ning-Ning Wei","orcid":"https://orcid.org/0000-0003-4344-5336"},"institutions":[{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]},{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN","US"],"is_corresponding":true,"raw_author_name":"Ning-Ning Wei","raw_affiliation_strings":["ChemVS LLC, Merrick Drive, Lexington, Kentucky 40502, United States and School of life Science and Medicine, Dalian University of Technology, Panjin, LN 124221, China","University of Kentucky, 789 South\rLimestone Street, Lexington, Kentucky 40536, United States","University of Kentucky , 789 South Limestone Street, Lexington, Kentucky 40536, United States"],"affiliations":[{"raw_affiliation_string":"ChemVS LLC, Merrick Drive, Lexington, Kentucky 40502, United States and School of life Science and Medicine, Dalian University of Technology, Panjin, LN 124221, China","institution_ids":["https://openalex.org/I27357992"]},{"raw_affiliation_string":"University of Kentucky, 789 South\rLimestone Street, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"University of Kentucky , 789 South Limestone Street, Lexington, Kentucky 40536, United States","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5015099764","display_name":"Adel Hamza","orcid":"https://orcid.org/0000-0003-1148-0356"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]},{"id":"https://openalex.org/I143302722","display_name":"University of Kentucky","ror":"https://ror.org/02k3smh20","country_code":"US","type":"education","lineage":["https://openalex.org/I143302722"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Adel Hamza","raw_affiliation_strings":["ChemVS LLC, Merrick Drive, Lexington, Kentucky 40502, United States and School of life Science and Medicine, Dalian University of Technology, Panjin, LN 124221, China","University of Kentucky, 789 South\rLimestone Street, Lexington, Kentucky 40536, United States","University of Kentucky, 789 South#R#Limestone Street, Lexington, Kentucky 40536, United States"],"affiliations":[{"raw_affiliation_string":"ChemVS LLC, Merrick Drive, Lexington, Kentucky 40502, United States and School of life Science and Medicine, Dalian University of Technology, Panjin, LN 124221, China","institution_ids":["https://openalex.org/I27357992"]},{"raw_affiliation_string":"University of Kentucky, 789 South\rLimestone Street, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]},{"raw_affiliation_string":"University of Kentucky, 789 South#R#Limestone Street, Lexington, Kentucky 40536, United States","institution_ids":["https://openalex.org/I143302722"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5101761535"],"corresponding_institution_ids":["https://openalex.org/I143302722","https://openalex.org/I27357992"],"apc_list":null,"apc_paid":null,"fwci":2.9003,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.90755303,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"54","issue":"1","first_page":"338","last_page":"346"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9860000014305115,"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"}},{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.982200026512146,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.9080580472946167},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.6343327760696411},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6126876473426819},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4908028542995453},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.47079649567604065},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.46681520342826843},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.4380474388599396},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4005817472934723},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.37673646211624146},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.36042991280555725},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3438512682914734},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.29210227727890015},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.20871204137802124},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1034124493598938},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.10164594650268555}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.9080580472946167},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6343327760696411},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6126876473426819},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4908028542995453},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47079649567604065},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.46681520342826843},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.4380474388599396},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4005817472934723},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37673646211624146},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.36042991280555725},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3438512682914734},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29210227727890015},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.20871204137802124},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1034124493598938},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.10164594650268555},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","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/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"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":"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":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","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":"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":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci4005496","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci4005496","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:24328054","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24328054","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":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W19552341","https://openalex.org/W1491938055","https://openalex.org/W1963723282","https://openalex.org/W1969100297","https://openalex.org/W1971458166","https://openalex.org/W1973974137","https://openalex.org/W1974240614","https://openalex.org/W1978430591","https://openalex.org/W1980880280","https://openalex.org/W1983194490","https://openalex.org/W1985767786","https://openalex.org/W1986240377","https://openalex.org/W1989856356","https://openalex.org/W1990451437","https://openalex.org/W1996613188","https://openalex.org/W1999035281","https://openalex.org/W2000183695","https://openalex.org/W2001811808","https://openalex.org/W2008732224","https://openalex.org/W2012461776","https://openalex.org/W2014276094","https://openalex.org/W2017132056","https://openalex.org/W2021229217","https://openalex.org/W2023417502","https://openalex.org/W2027267396","https://openalex.org/W2030297359","https://openalex.org/W2034129747","https://openalex.org/W2037167896","https://openalex.org/W2038361288","https://openalex.org/W2040496005","https://openalex.org/W2042287365","https://openalex.org/W2044074494","https://openalex.org/W2046108080","https://openalex.org/W2046336719","https://openalex.org/W2046506178","https://openalex.org/W2049478234","https://openalex.org/W2049988693","https://openalex.org/W2052943632","https://openalex.org/W2058820833","https://openalex.org/W2062792224","https://openalex.org/W2062951074","https://openalex.org/W2068672372","https://openalex.org/W2075726924","https://openalex.org/W2077091828","https://openalex.org/W2080773062","https://openalex.org/W2081322171","https://openalex.org/W2087179087","https://openalex.org/W2090035064","https://openalex.org/W2091260212","https://openalex.org/W2093426296","https://openalex.org/W2102239490","https://openalex.org/W2112912103","https://openalex.org/W2115696099","https://openalex.org/W2125335678","https://openalex.org/W2127290087","https://openalex.org/W2127760066","https://openalex.org/W2138473864","https://openalex.org/W2144659448","https://openalex.org/W2145682943","https://openalex.org/W4230466483"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W2922499735","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"We":[0],"present":[1],"an":[2],"efficient":[3],"and":[4,21,50,76,112,141,173,176,189,222],"rational":[5],"ligand/structure":[6,151],"shape-based":[7,15,152],"virtual":[8,127,161],"screening":[9,128,162],"approach":[10,31,206],"combining":[11],"our":[12,203],"previous":[13],"ligand":[14,198],"similarity":[16,153,205],"SABRE":[17,124,131,154,234],"(shape-approach-based":[18],"routines":[19],"enhanced)":[20],"the":[22,26,33,47,63,78,82,91,103,113,135,142,166,233],"3D":[23,114,174],"shape":[24,60],"of":[25,36,39,46,57,96,105,116,119,130,137,146,169,183,197,209,232],"receptor":[27],"binding":[28,83],"site.":[29],"Our":[30],"exploits":[32],"pharmacological":[34],"preferences":[35],"a":[37,54,66,110,117,178,194],"number":[38],"known":[40],"active":[41,120,184,214],"ligands":[42,121],"to":[43,74,89,109,219],"take":[44],"advantage":[45],"structural":[48],"diversities":[49],"chemical":[51],"similarities,":[52],"using":[53,123,134],"linear":[55],"combination":[56],"weighted":[58],"molecular":[59],"density.":[61],"Furthermore,":[62],"algorithm":[64,155],"generates":[65],"consensus":[67,92],"molecular-shape":[68,93],"pattern":[69,94],"recognition":[70],"that":[71,216],"is":[72,236],"used":[73,88,160],"filter":[75],"place":[77],"candidate":[79],"structure":[80],"into":[81],"pocket.":[84],"The":[85,126,150],"descriptor":[86],"pool":[87],"construct":[90],"consists":[95],"four":[97],"dimensional":[98],"(4D)":[99],"fingerprints":[100],"generated":[101],"from":[102,193],"distribution":[104],"conformer":[106],"states":[107],"available":[108,237],"molecule":[111],"shapes":[115],"set":[118],"computed":[122],"software.":[125],"efficiency":[129],"was":[132],"validated":[133],"Database":[136],"Useful":[138],"Decoys":[139],"(DUD)":[140],"filtered":[143],"version":[144],"(WOMBAT)":[145],"10":[147],"DUD":[148],"targets.":[149],"outperforms":[156],"several":[157],"other":[158,226],"widely":[159],"methods":[163],"which":[164],"uses":[165],"data":[167],"fusion":[168],"multiscreening":[170],"tools":[171],"(2D":[172],"fingerprints)":[175],"demonstrates":[177],"superior":[179],"early":[180],"retrieval":[181],"rate":[182],"compounds":[185,215],"(EF(0.1%)":[186],"=":[187,191],"69.0%":[188],"EF(1%)":[190],"98.7%)":[192],"large":[195],"size":[196],"database":[199],"(\u223c95,000":[200],"structures).":[201],"Therefore,":[202],"developed":[204],"can":[207],"be":[208],"particular":[210],"use":[211],"for":[212],"identifying":[213],"are":[217],"similar":[218],"reference":[220],"molecules":[221],"predicting":[223],"activity":[224],"against":[225],"targets":[227],"(chemogenomics).":[228],"An":[229],"academic":[230],"license":[231],"program":[235],"on":[238],"request.":[239]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
