{"id":"https://openalex.org/W2001470965","doi":"https://doi.org/10.1021/ci400474u","title":"LIBSA \u2013 A Method for the Determination of Ligand-Binding Preference to Allosteric Sites on Receptor Ensembles","display_name":"LIBSA \u2013 A Method for the Determination of Ligand-Binding Preference to Allosteric Sites on Receptor Ensembles","publication_year":2014,"publication_date":"2014-01-20","ids":{"openalex":"https://openalex.org/W2001470965","doi":"https://doi.org/10.1021/ci400474u","mag":"2001470965","pmid":"https://pubmed.ncbi.nlm.nih.gov/24437606"},"language":"en","primary_location":{"id":"doi:10.1021/ci400474u","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci400474u","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400474u","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400474u","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076526313","display_name":"Harrison J. Hocker","orcid":null},"institutions":[{"id":"https://openalex.org/I919571938","display_name":"The University of Texas Health Science Center at Houston","ror":"https://ror.org/03gds6c39","country_code":"US","type":"education","lineage":["https://openalex.org/I919571938"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Harrison J. Hocker","raw_affiliation_strings":["Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston , 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States"],"affiliations":[{"raw_affiliation_string":"Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","institution_ids":["https://openalex.org/I919571938"]},{"raw_affiliation_string":"Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston , 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089983964","display_name":"Nandini Rambahal","orcid":null},"institutions":[{"id":"https://openalex.org/I919571938","display_name":"The University of Texas Health Science Center at Houston","ror":"https://ror.org/03gds6c39","country_code":"US","type":"education","lineage":["https://openalex.org/I919571938"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nandini Rambahal","raw_affiliation_strings":["Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","Department of Integrative#R#Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States"],"affiliations":[{"raw_affiliation_string":"Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","institution_ids":["https://openalex.org/I919571938"]},{"raw_affiliation_string":"Department of Integrative#R#Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","institution_ids":["https://openalex.org/I919571938"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5087588530","display_name":"Alemayehu A. Gorfe","orcid":"https://orcid.org/0000-0002-9328-4692"},"institutions":[{"id":"https://openalex.org/I919571938","display_name":"The University of Texas Health Science Center at Houston","ror":"https://ror.org/03gds6c39","country_code":"US","type":"education","lineage":["https://openalex.org/I919571938"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alemayehu A. Gorfe","raw_affiliation_strings":["Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","Department of Integrative#R#Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States"],"affiliations":[{"raw_affiliation_string":"Department of Integrative Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","institution_ids":["https://openalex.org/I919571938"]},{"raw_affiliation_string":"Department of Integrative#R#Biology and Pharmacology, The University of Texas Health Science Center at Houston, 6431 Fannin Street MSB 4.108, Houston, Texas 77030, United States","institution_ids":["https://openalex.org/I919571938"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5076526313"],"corresponding_institution_ids":["https://openalex.org/I919571938"],"apc_list":null,"apc_paid":null,"fwci":2.559,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.89071743,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"54","issue":"2","first_page":"530","last_page":"538"},"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9976000189781189,"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9772999882698059,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/allosteric-regulation","display_name":"Allosteric regulation","score":0.7411902546882629},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7231565713882446},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.5947758555412292},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5355622172355652},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5346699357032776},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.520474910736084},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.508628249168396},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.480984091758728},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.439205139875412},{"id":"https://openalex.org/keywords/searching-the-conformational-space-for-docking","display_name":"Searching the conformational space for docking","score":0.4231621325016022},{"id":"https://openalex.org/keywords/binding-pocket","display_name":"Binding pocket","score":0.4211890995502472},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41279342770576477},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.38299834728240967},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.266107439994812},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2135750651359558},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18813341856002808},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16352760791778564}],"concepts":[{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.7411902546882629},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7231565713882446},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5947758555412292},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5355622172355652},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5346699357032776},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.520474910736084},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.508628249168396},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.480984091758728},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.439205139875412},{"id":"https://openalex.org/C44695244","wikidata":"https://www.wikidata.org/wiki/Q7441727","display_name":"Searching the conformational space for docking","level":3,"score":0.4231621325016022},{"id":"https://openalex.org/C3020299119","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Binding pocket","level":3,"score":0.4211890995502472},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41279342770576477},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.38299834728240967},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.266107439994812},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2135750651359558},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18813341856002808},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16352760791778564},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001059","descriptor_name":"Apoproteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003460","descriptor_name":"Crystallization","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":"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":"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":"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":"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":"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":"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":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013379","descriptor_name":"Substrate Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"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":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci400474u","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci400474u","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400474u","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:24437606","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24437606","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:CiteSeerX.psu:10.1.1.806.1548","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.806.1548","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/67/33/ci400474u.PMC3985772.pdf","raw_type":"text"},{"id":"pmh:oai:europepmc.org:3265503","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3985772","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":{"id":"doi:10.1021/ci400474u","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci400474u","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci400474u","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.7599999904632568,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2001470965.pdf","grobid_xml":"https://content.openalex.org/works/W2001470965.grobid-xml"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W582515644","https://openalex.org/W1586381525","https://openalex.org/W1871924576","https://openalex.org/W1963697504","https://openalex.org/W1971102429","https://openalex.org/W1976738153","https://openalex.org/W1977556410","https://openalex.org/W1986240377","https://openalex.org/W1995144245","https://openalex.org/W1998848097","https://openalex.org/W2000123759","https://openalex.org/W2007112624","https://openalex.org/W2008517160","https://openalex.org/W2011805324","https://openalex.org/W2012479646","https://openalex.org/W2019732485","https://openalex.org/W2025006523","https://openalex.org/W2027408247","https://openalex.org/W2028279608","https://openalex.org/W2029058787","https://openalex.org/W2029667189","https://openalex.org/W2041046009","https://openalex.org/W2042126044","https://openalex.org/W2042239308","https://openalex.org/W2050440510","https://openalex.org/W2058686370","https://openalex.org/W2058713395","https://openalex.org/W2070753604","https://openalex.org/W2082437718","https://openalex.org/W2092973995","https://openalex.org/W2103073125","https://openalex.org/W2105668062","https://openalex.org/W2111650618","https://openalex.org/W2113863960","https://openalex.org/W2116211618","https://openalex.org/W2118571345","https://openalex.org/W2121895929","https://openalex.org/W2124789466","https://openalex.org/W2130644200","https://openalex.org/W2137601120","https://openalex.org/W2139561304","https://openalex.org/W2146926552","https://openalex.org/W2154911204","https://openalex.org/W2158219305","https://openalex.org/W2160205549","https://openalex.org/W2161134038","https://openalex.org/W2166091431","https://openalex.org/W2167857702","https://openalex.org/W2169064131","https://openalex.org/W2169678694","https://openalex.org/W2172216479","https://openalex.org/W2312613954","https://openalex.org/W4237479177"],"related_works":["https://openalex.org/W4235673852","https://openalex.org/W4213013656","https://openalex.org/W2057846043","https://openalex.org/W2100241209","https://openalex.org/W2336040088","https://openalex.org/W2013760445","https://openalex.org/W2789682493","https://openalex.org/W1965937866","https://openalex.org/W2127290087","https://openalex.org/W2050389434"],"abstract_inverted_index":{"Incorporation":[0],"of":[1,26,49,72,102,117,156,167,174,180,201,218,221],"receptor":[2,103,175],"flexibility":[3],"into":[4],"computational":[5],"drug":[6],"discovery":[7],"through":[8],"the":[9,24,46,50,70,110,125,129,199,215,228],"relaxed":[10],"complex":[11],"scheme":[12],"is":[13,60,184],"well":[14],"suited":[15],"for":[16,75,87,109,189,224],"screening":[17,165],"against":[18,45,97,170],"a":[19,27,73,76,83,98,107,114,153,171,194,219],"single":[20,99],"binding":[21,36,78,112,211],"site.":[22,79,196],"In":[23],"absence":[25],"known":[28,209],"pocket":[29],"or":[30,100],"if":[31],"there":[32],"are":[33],"multiple":[34,94],"potential":[35],"sites,":[37],"it":[38,206],"may":[39],"be":[40,137,145],"necessary":[41],"to":[42,63,113,150,152,187],"do":[43],"docking":[44,66],"entire":[47],"surface":[48],"target":[51,193],"(global":[52],"docking).":[53],"However":[54],"no":[55],"suitable":[56],"and":[57,105,124,139,213],"easy-to-use":[58],"tool":[59],"currently":[61],"available":[62],"rank":[64],"global":[65],"results":[67],"based":[68],"on":[69,227],"preference":[71,217],"ligand":[74,168,210],"given":[77],"We":[80,197],"have":[81],"developed":[82],"protocol,":[84],"termed":[85],"LIBSA":[86,202],"LIgand":[88],"Binding":[89],"Specificity":[90],"Analysis,":[91],"that":[92,191,205],"analyzes":[93],"docked":[95],"poses":[96],"ensemble":[101],"conformations":[104,176],"returns":[106],"metric":[108],"relative":[111,130,216],"specific":[115,181],"region":[116],"interest.":[118],"By":[119],"using":[120],"novel":[121],"filtering":[122],"algorithms":[123],"signal-to-noise":[126],"ratio":[127],"(SNR),":[128],"ligand-binding":[131],"frequency":[132],"at":[133],"different":[134,225],"pockets":[135,226],"can":[136,143],"calculated":[138],"compared":[140],"quantitatively.":[141],"Ligands":[142],"then":[144],"triaged":[146],"by":[147,158,203],"their":[148],"tendency":[149],"bind":[151],"site":[154],"instead":[155],"ranking":[157],"affinity":[159],"alone.":[160],"The":[161],"method":[162],"thus":[163],"facilitates":[164],"libraries":[166],"cores":[169],"large":[172],"library":[173],"without":[177],"prior":[178],"knowledge":[179],"pockets,":[182],"which":[183],"especially":[185],"useful":[186],"search":[188],"hits":[190],"selectively":[192],"particular":[195],"demonstrate":[198],"utility":[200],"showing":[204],"correctly":[207],"identifies":[208],"sites":[212],"predicts":[214],"set":[220],"related":[222],"ligands":[223],"same":[229],"receptor.":[230]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1}],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}