{"id":"https://openalex.org/W2075726924","doi":"https://doi.org/10.1021/ci700376c","title":"Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods","display_name":"Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods","publication_year":2008,"publication_date":"2008-02-27","ids":{"openalex":"https://openalex.org/W2075726924","doi":"https://doi.org/10.1021/ci700376c","mag":"2075726924","pmid":"https://pubmed.ncbi.nlm.nih.gov/18302357"},"language":"en","primary_location":{"id":"doi:10.1021/ci700376c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700376c","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/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Hui Sun Lee","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082247143","display_name":"Jiwon Choi","orcid":"https://orcid.org/0000-0002-0786-6187"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Jiwon Choi","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004550798","display_name":"Irina Kufareva","orcid":"https://orcid.org/0000-0001-9083-7039"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Irina Kufareva","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064101943","display_name":"Ruben Abagyan","orcid":"https://orcid.org/0000-0001-9309-2976"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Ruben Abagyan","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001448667","display_name":"Anton V. Filikov","orcid":null},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Anton Filikov","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051164633","display_name":"Young Yang","orcid":"https://orcid.org/0000-0003-4239-0804"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":false,"raw_author_name":"Young Yang","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5032052510","display_name":"Sukjoon Yoon","orcid":"https://orcid.org/0000-0001-7885-7117"},"institutions":[{"id":"https://openalex.org/I123431417","display_name":"Scripps Research Institute","ror":"https://ror.org/02dxx6824","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I123431417"]},{"id":"https://openalex.org/I31766871","display_name":"Sookmyung Women's University","ror":"https://ror.org/00vvvt117","country_code":"KR","type":"education","lineage":["https://openalex.org/I31766871"]}],"countries":["KR","US"],"is_corresponding":true,"raw_author_name":"Sukjoon Yoon","raw_affiliation_strings":["Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biological Sciences, Research Center for Women's Diseases (RCWD), Sookmyung Women's University, Hyochangwongil 52, Yongsan-gu, Seoul, Republic of Korea 140-742, Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, California 92037, and ArQule, Inc., 19 Presidential Way, Woburn, Massachusetts 01801","institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5032052510"],"corresponding_institution_ids":["https://openalex.org/I123431417","https://openalex.org/I31766871"],"apc_list":null,"apc_paid":null,"fwci":7.0374,"has_fulltext":false,"cited_by_count":56,"citation_normalized_percentile":{"value":0.97051291,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"48","issue":"3","first_page":"489","last_page":"497"},"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/T10274","display_name":"Synthesis and biological activity","score":0.994700014591217,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.984499990940094,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/docking","display_name":"Docking (animal)","score":0.894938588142395},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8727502822875977},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.688776969909668},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5641765594482422},{"id":"https://openalex.org/keywords/searching-the-conformational-space-for-docking","display_name":"Searching the conformational space for docking","score":0.5386097431182861},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.41390323638916016},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3874463140964508},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.32341957092285156},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32045215368270874},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.26877927780151367},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.2215697169303894},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17257580161094666},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.14653509855270386}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.894938588142395},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8727502822875977},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.688776969909668},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5641765594482422},{"id":"https://openalex.org/C44695244","wikidata":"https://www.wikidata.org/wiki/Q7441727","display_name":"Searching the conformational space for docking","level":3,"score":0.5386097431182861},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.41390323638916016},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3874463140964508},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32341957092285156},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32045215368270874},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.26877927780151367},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.2215697169303894},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17257580161094666},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.14653509855270386},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci700376c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci700376c","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:18302357","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18302357","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":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1540442759","https://openalex.org/W1874531505","https://openalex.org/W1971062326","https://openalex.org/W1974645077","https://openalex.org/W1975691556","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1990137109","https://openalex.org/W2015461838","https://openalex.org/W2027065525","https://openalex.org/W2029087609","https://openalex.org/W2035873070","https://openalex.org/W2040496005","https://openalex.org/W2048921113","https://openalex.org/W2052367365","https://openalex.org/W2057846043","https://openalex.org/W2061007134","https://openalex.org/W2095732419","https://openalex.org/W2125792789","https://openalex.org/W2127760066","https://openalex.org/W2152964937","https://openalex.org/W2331174375","https://openalex.org/W2613161123","https://openalex.org/W2747485148"],"related_works":["https://openalex.org/W4235673852","https://openalex.org/W1992786240","https://openalex.org/W4213013656","https://openalex.org/W2037320233","https://openalex.org/W4246463539","https://openalex.org/W4310018788","https://openalex.org/W3043968438","https://openalex.org/W2152872596","https://openalex.org/W2057846043","https://openalex.org/W2336040088"],"abstract_inverted_index":{"Receptor":[0],"flexibility":[1],"is":[2,16,26],"a":[3,12,38,51,59,71,75,111,116,177],"critical":[4],"issue":[5],"in":[6,83,139],"structure-based":[7],"virtual":[8,42,65,147],"screening":[9,43,68,148],"methods.":[10],"Although":[11],"multiple-receptor":[13,76],"conformation":[14,54,77,109,113,180],"docking":[15,114],"an":[17],"efficient":[18],"way":[19],"to":[20,89,104,134,141],"account":[21],"for":[22,30,47,110,152],"receptor":[23,108,137],"flexibility,":[24],"it":[25],"still":[27],"too":[28],"slow":[29],"large":[31],"molecular":[32],"libraries.":[33],"It":[34],"was":[35,44,150],"reported":[36],"that":[37,63,165],"fast":[39],"ligand-centric,":[40],"shape-based":[41],"more":[45],"consistent":[46],"hit":[48],"enrichment":[49,170],"than":[50],"typical":[52,178],"single-receptor":[53,112,179],"docking.":[55,78,123,181],"Thus,":[56],"we":[57],"designed":[58],"\"distributed":[60],"docking\"":[61],"method":[62,73,149,167],"improves":[64,168],"high":[66],"throughput":[67],"by":[69],"combining":[70],"shape-matching":[72],"with":[74,96],"Database":[79],"compounds":[80],"are":[81],"classified":[82],"advance":[84],"based":[85],"on":[86],"shape":[87],"similarities":[88],"one":[90],"of":[91,115,131,154,176],"the":[92,97,106,143,169,173],"crystal":[93],"ligands":[94,133],"complexed":[95],"target":[98],"protein.":[99],"This":[100],"classification":[101],"enables":[102],"us":[103],"pick":[105],"appropriate":[107],"given":[117],"compound,":[118],"thereby":[119],"avoiding":[120],"time-consuming":[121],"multiple":[122],"In":[124],"particular,":[125],"this":[126,166],"approach":[127],"utilizes":[128],"cross-docking":[129],"scores":[130],"known":[132,155],"all":[135],"available":[136],"structures":[138],"order":[140],"optimize":[142],"algorithm.":[144],"The":[145],"present":[146],"tested":[151],"reidentification":[153],"PPARgamma":[156],"and":[157],"p38":[158],"MAP":[159],"kinase":[160],"active":[161],"compounds.":[162],"We":[163],"demonstrate":[164],"while":[171],"maintaining":[172],"computation":[174],"speed":[175]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}