{"id":"https://openalex.org/W2074033185","doi":"https://doi.org/10.1021/ci050065r","title":"Chemometric Analysis of Ligand Receptor Complementarity:\u2009 Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)","display_name":"Chemometric Analysis of Ligand Receptor Complementarity:\u2009 Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)","publication_year":2006,"publication_date":"2006-01-11","ids":{"openalex":"https://openalex.org/W2074033185","doi":"https://doi.org/10.1021/ci050065r","mag":"2074033185","pmid":"https://pubmed.ncbi.nlm.nih.gov/16563016"},"language":"en","primary_location":{"id":"doi:10.1021/ci050065r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050065r","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2755506","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010059211","display_name":"Scott Oloff","orcid":null},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Scott Oloff","raw_affiliation_strings":["Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088496837","display_name":"Shuxing Zhang","orcid":"https://orcid.org/0000-0001-8994-649X"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shuxing Zhang","raw_affiliation_strings":["Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180","Experimental Therapeutics"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180","institution_ids":["https://openalex.org/I165799507"]},{"raw_affiliation_string":"Experimental Therapeutics","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005334833","display_name":"N. Sukumar","orcid":"https://orcid.org/0000-0002-2724-9944"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nagamani Sukumar","raw_affiliation_strings":["Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084146941","display_name":"Curt M. Breneman","orcid":"https://orcid.org/0000-0003-3154-1718"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Curt Breneman","raw_affiliation_strings":["Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180","institution_ids":["https://openalex.org/I165799507"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078536199","display_name":"Alexander Tropsha","orcid":"https://orcid.org/0000-0003-3802-8896"},"institutions":[{"id":"https://openalex.org/I165799507","display_name":"Rensselaer Polytechnic Institute","ror":"https://ror.org/01rtyzb94","country_code":"US","type":"education","lineage":["https://openalex.org/I165799507"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander Tropsha","raw_affiliation_strings":["Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling, School of Pharmacy and Department of Pharmacology, School of Medicine, University of North Carolina, Chapel Hill, North Carolina 27599, and Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, New York 12180","institution_ids":["https://openalex.org/I165799507"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5010059211"],"corresponding_institution_ids":["https://openalex.org/I165799507"],"apc_list":null,"apc_paid":null,"fwci":7.5217,"has_fulltext":false,"cited_by_count":48,"citation_normalized_percentile":{"value":0.97844567,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"46","issue":"2","first_page":"844","last_page":"851"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.987500011920929,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10274","display_name":"Synthesis and biological activity","score":0.9832000136375427,"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/cheminformatics","display_name":"Cheminformatics","score":0.752826452255249},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.7487874031066895},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.6297450065612793},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.6166675686836243},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6008060574531555},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.5313977003097534},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5266784429550171},{"id":"https://openalex.org/keywords/complementarity","display_name":"Complementarity (molecular biology)","score":0.5106688141822815},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4307805299758911},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.37325406074523926},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3438786268234253},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3386301100254059},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3329398036003113},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3038528263568878},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.2618786096572876},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2502802312374115},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.20195996761322021},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.19541171193122864},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.18295511603355408},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16264843940734863}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.752826452255249},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.7487874031066895},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6297450065612793},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.6166675686836243},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6008060574531555},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.5313977003097534},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5266784429550171},{"id":"https://openalex.org/C202269582","wikidata":"https://www.wikidata.org/wiki/Q2644277","display_name":"Complementarity (molecular biology)","level":2,"score":0.5106688141822815},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4307805299758911},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.37325406074523926},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3438786268234253},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3386301100254059},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3329398036003113},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3038528263568878},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.2618786096572876},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2502802312374115},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.20195996761322021},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.19541171193122864},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.18295511603355408},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16264843940734863},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","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":"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":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001667","descriptor_name":"Binding, Competitive","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":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","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":"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":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci050065r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050065r","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:16563016","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16563016","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:pubmedcentral.nih.gov:2755506","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2755506","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:2755506","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2755506","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1488799823","https://openalex.org/W1499151032","https://openalex.org/W1507197149","https://openalex.org/W1536679477","https://openalex.org/W1567411871","https://openalex.org/W1571439140","https://openalex.org/W1573009101","https://openalex.org/W1964958542","https://openalex.org/W1968081405","https://openalex.org/W1970202530","https://openalex.org/W1970448324","https://openalex.org/W1979105104","https://openalex.org/W1996929582","https://openalex.org/W1999968212","https://openalex.org/W2002503643","https://openalex.org/W2002634496","https://openalex.org/W2015307438","https://openalex.org/W2018889921","https://openalex.org/W2024331611","https://openalex.org/W2027640169","https://openalex.org/W2028663708","https://openalex.org/W2035347370","https://openalex.org/W2039774147","https://openalex.org/W2041595435","https://openalex.org/W2043429268","https://openalex.org/W2048683658","https://openalex.org/W2050073653","https://openalex.org/W2056760934","https://openalex.org/W2062378498","https://openalex.org/W2067872997","https://openalex.org/W2071588184","https://openalex.org/W2071910307","https://openalex.org/W2074681440","https://openalex.org/W2077197008","https://openalex.org/W2077408329","https://openalex.org/W2081050523","https://openalex.org/W2089697073","https://openalex.org/W2092285329","https://openalex.org/W2111841628","https://openalex.org/W2156909104","https://openalex.org/W2171541130","https://openalex.org/W2604200129","https://openalex.org/W2999197824","https://openalex.org/W4205250992","https://openalex.org/W4247439124"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W4212982662","https://openalex.org/W2160244398","https://openalex.org/W2043014029","https://openalex.org/W2140972311","https://openalex.org/W3045647619","https://openalex.org/W1545082686"],"abstract_inverted_index":{"We":[0,120,250],"have":[1,121,251,283,384],"developed":[2],"a":[3,34,56,123,135,154,168,192,257,271,303,316,376,390],"novel":[4],"structure-based":[5],"chemoinformatics":[6],"approach":[7,255,278],"to":[8,66,109,125,195,201,256,360,380,389],"search":[9],"for":[10,78,84,189],"Complimentary":[11],"Ligands":[12],"Based":[13],"on":[14,21],"Receptor":[15],"Information":[16],"(CoLiBRI).":[17],"CoLiBRI":[18,254,356,371],"is":[19,175,353],"based":[20],"the":[22,46,53,101,151,160,165,202,206,209,237,253,267,288,299,320,327,331,343,347,350,365],"representation":[23,90],"of":[24,36,55,91,103,128,141,153,167,208,219,226,260,287,294,302,310,319,364,375,387],"both":[25,92],"receptor":[26,210,246,344,391],"binding":[27,41,317,388],"sites":[28,96,115,314],"and":[29,94,116,145,186,216,279,339],"their":[30,117,142],"respective":[31,118],"ligands":[32,49,93,144,222],"in":[33,45,107,134,159,191,223,266,307,326,346],"space":[35,138,163],"universal":[37],"chemical":[38,73,98,111,162,178,193,227,231,239,305,366,378],"descriptors.":[39],"The":[40,89],"site":[42,87,132,171,212,290,318],"atoms":[43],"involved":[44],"interaction":[47],"with":[48],"are":[50,75,336],"identified":[51],"by":[52,177],"means":[54],"computational":[57],"geometry":[58],"technique":[59],"known":[60,169],"as":[61,64,81,83,248,368],"Delaunay":[62],"tessellation":[63],"applied":[65,252],"X-ray":[67,262],"characterized":[68,263],"ligand-receptor":[69,264],"complexes.":[70],"TAE/RECON":[71,137],"multiple":[72],"descriptors":[74,99],"calculated":[76,188],"independently":[77],"each":[79],"ligand":[80,157,161,184,238,297],"well":[82],"its":[85,220,295],"active":[86,95,114,131,170,211,289,313,392],"atoms.":[88],"using":[97,229],"allows":[100],"application":[102],"well-known":[104],"chemometric":[105],"techniques":[106],"order":[108],"correlate":[110],"similarities":[112],"between":[113,181],"ligands.":[119,370],"established":[122],"protocol":[124,149],"map":[126],"patterns":[127],"nearest":[129,273],"neighbor":[130,274],"vectors":[133],"multidimensional":[136],"onto":[139],"those":[140,187],"complementary":[143,156,221,245],"vice":[146],"versa.":[147],"This":[148,173],"affords":[150,214,292,372],"prediction":[152,174,351],"virtual":[155,183,203],"vector":[158,185],"from":[164,236],"position":[166],"vector.":[172],"followed":[176],"similarity":[179,232],"calculations":[180],"this":[182],"molecules":[190],"database":[194,306,367,379],"identify":[196,243],"real":[197],"compounds":[198,228,382],"most":[199],"similar":[200],"ligand.":[204],"Consequently,":[205],"knowledge":[207,286],"structure":[213,291],"straightforward":[215],"efficient":[217],"identification":[218,293],"large":[224,304,377],"databases":[225],"rapid":[230,373],"searches.":[233],"Conversely,":[234],"starting":[235],"structure,":[240],"one":[241],"may":[242],"possible":[244],"cavities":[247],"well.":[249],"data":[258],"set":[259],"800":[261],"complexes":[265],"PDBbind":[268],"database.":[269],"Using":[270],"k":[272],"(kNN)":[275],"pattern":[276],"recognition":[277],"variable":[280],"selection,":[281],"we":[282],"shown":[284],"that":[285,383],"complimentary":[296],"among":[298,342],"top":[300],"1%":[301],"over":[308],"90%":[309],"all":[311],"test":[312,334],"when":[315],"same":[321],"protein":[322],"family":[323],"was":[324,357],"present":[325,341],"training":[328,348],"set.":[329],"In":[330],"case":[332],"where":[333],"receptors":[335],"highly":[337],"dissimilar":[338],"not":[340],"families":[345],"set,":[349],"accuracy":[352],"decreased;":[354],"however,":[355],"still":[358],"able":[359],"quickly":[361],"eliminate":[362,381],"75%":[363],"improbable":[369],"prefiltering":[374],"little":[385],"chance":[386],"site.":[393]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
