{"id":"https://openalex.org/W2025704197","doi":"https://doi.org/10.1007/s10822-014-9711-9","title":"Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge","display_name":"Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge","publication_year":2014,"publication_date":"2014-02-06","ids":{"openalex":"https://openalex.org/W2025704197","doi":"https://doi.org/10.1007/s10822-014-9711-9","mag":"2025704197","pmid":"https://pubmed.ncbi.nlm.nih.gov/24504704"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-014-9711-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9711-9","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5060590757","display_name":"Emilio Gallicchio","orcid":"https://orcid.org/0000-0002-2606-4913"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]},{"id":"https://openalex.org/I83041322","display_name":"Brooklyn College","ror":"https://ror.org/019k4jq75","country_code":"US","type":"education","lineage":["https://openalex.org/I83041322"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Emilio Gallicchio","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA, egallicchio@brooklyn.cuny.edu","Brooklyn College","Rutgers The State University of New Jersey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA, egallicchio@brooklyn.cuny.edu","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"Brooklyn College","institution_ids":["https://openalex.org/I83041322"]},{"raw_affiliation_string":"Rutgers The State University of New Jersey","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086612605","display_name":"Nanjie Deng","orcid":"https://orcid.org/0000-0001-8805-3526"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nanjie Deng","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100688268","display_name":"Peng He","orcid":"https://orcid.org/0000-0003-2934-0044"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peng He","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, USA","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031218022","display_name":"Lauren Wickstrom","orcid":"https://orcid.org/0000-0003-4055-3235"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]},{"id":"https://openalex.org/I174216632","display_name":"City University of New York","ror":"https://ror.org/00453a208","country_code":"US","type":"education","lineage":["https://openalex.org/I174216632"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lauren Wickstrom","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","City University of New York","Rutgers The State University of New Jersey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"City University of New York","institution_ids":["https://openalex.org/I174216632"]},{"raw_affiliation_string":"Rutgers The State University of New Jersey","institution_ids":["https://openalex.org/I102322142"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052699020","display_name":"Alexander L. Perryman","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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander L. Perryman","raw_affiliation_strings":["Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040761291","display_name":"Daniel N. Santiago","orcid":"https://orcid.org/0000-0003-2022-4047"},"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel N. Santiago","raw_affiliation_strings":["Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068867875","display_name":"Stefano Forli","orcid":"https://orcid.org/0000-0002-5964-7111"},"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stefano Forli","raw_affiliation_strings":["Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058956938","display_name":"Arthur J. Olson","orcid":"https://orcid.org/0000-0003-0558-4618"},"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"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Arthur J. Olson","raw_affiliation_strings":["Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute, La Jolla, CA, USA","institution_ids":["https://openalex.org/I123431417"]},{"raw_affiliation_string":"Department of Integrative Structural and Computational Biology, The Scripps Research Institute,La Jolla,USA","institution_ids":["https://openalex.org/I123431417"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5033874771","display_name":"Ronald M. Levy","orcid":"https://orcid.org/0000-0001-8696-5177"},"institutions":[{"id":"https://openalex.org/I102322142","display_name":"Rutgers, The State University of New Jersey","ror":"https://ror.org/05vt9qd57","country_code":"US","type":"education","lineage":["https://openalex.org/I102322142"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ronald M. Levy","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers The State University of New Jersey, Piscataway, NJ, 08854, USA","institution_ids":["https://openalex.org/I102322142"]},{"raw_affiliation_string":"Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, USA","institution_ids":["https://openalex.org/I102322142"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5033874771","https://openalex.org/A5060590757"],"corresponding_institution_ids":["https://openalex.org/I102322142","https://openalex.org/I83041322"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":3.8992,"has_fulltext":false,"cited_by_count":60,"citation_normalized_percentile":{"value":0.94531233,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"28","issue":"4","first_page":"475","last_page":"490"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9933000206947327,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8429996371269226},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6198261976242065},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.5797022581100464},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5761053562164307},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5742599964141846},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.4225609600543976},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.40804386138916016},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.395330011844635},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.36016350984573364},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.148410826921463},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11839038133621216}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8429996371269226},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6198261976242065},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.5797022581100464},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5761053562164307},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5742599964141846},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.4225609600543976},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40804386138916016},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.395330011844635},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36016350984573364},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.148410826921463},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11839038133621216},{"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},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D006678","descriptor_name":"HIV","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D006678","descriptor_name":"HIV","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D006678","descriptor_name":"HIV","qualifier_ui":"Q000201","qualifier_name":"enzymology","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D015658","descriptor_name":"HIV Infections","qualifier_ui":"Q000821","qualifier_name":"virology","is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019429","descriptor_name":"Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019429","descriptor_name":"Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019429","descriptor_name":"Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019429","descriptor_name":"Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019429","descriptor_name":"Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019429","descriptor_name":"Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-014-9711-9","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9711-9","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:24504704","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24504704","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:europepmc.org:3105939","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4137862","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.9100000262260437}],"awards":[{"id":"https://openalex.org/G1662762852","display_name":null,"funder_award_id":"S10 RR022375","funder_id":"https://openalex.org/F4320337375","funder_display_name":"National Center for Research Resources"},{"id":"https://openalex.org/G3134443906","display_name":null,"funder_award_id":"1 S10 RR022375","funder_id":"https://openalex.org/F4320337375","funder_display_name":"National Center for Research Resources"},{"id":"https://openalex.org/G345001416","display_name":null,"funder_award_id":"P50 GM103368","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G3775486796","display_name":null,"funder_award_id":"S10 RR027444","funder_id":"https://openalex.org/F4320337375","funder_display_name":"National Center for Research Resources"},{"id":"https://openalex.org/G6507664492","display_name":null,"funder_award_id":"GM30580","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G652236135","display_name":null,"funder_award_id":"R01 GM069832","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G7746146690","display_name":null,"funder_award_id":"1 S10 RR027444","funder_id":"https://openalex.org/F4320337375","funder_display_name":"National Center for Research Resources"},{"id":"https://openalex.org/G8557615864","display_name":null,"funder_award_id":"R01 GM030580","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337375","display_name":"National Center for Research Resources","ror":"https://ror.org/04pw6fb54"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":56,"referenced_works":["https://openalex.org/W1553864921","https://openalex.org/W1602377520","https://openalex.org/W1964958542","https://openalex.org/W1970420158","https://openalex.org/W1975535299","https://openalex.org/W1975570414","https://openalex.org/W1975718155","https://openalex.org/W1980378152","https://openalex.org/W1990724722","https://openalex.org/W1998503326","https://openalex.org/W2001150554","https://openalex.org/W2002195128","https://openalex.org/W2008535813","https://openalex.org/W2016368951","https://openalex.org/W2017829285","https://openalex.org/W2020084080","https://openalex.org/W2021827099","https://openalex.org/W2024762727","https://openalex.org/W2024852705","https://openalex.org/W2032352131","https://openalex.org/W2039974355","https://openalex.org/W2043055011","https://openalex.org/W2043383571","https://openalex.org/W2045038070","https://openalex.org/W2048970626","https://openalex.org/W2049180693","https://openalex.org/W2050273205","https://openalex.org/W2050774715","https://openalex.org/W2051381895","https://openalex.org/W2054881399","https://openalex.org/W2056937556","https://openalex.org/W2067669378","https://openalex.org/W2072355510","https://openalex.org/W2072604508","https://openalex.org/W2075058728","https://openalex.org/W2075956726","https://openalex.org/W2076790509","https://openalex.org/W2081719547","https://openalex.org/W2083518522","https://openalex.org/W2084550263","https://openalex.org/W2087220776","https://openalex.org/W2093327248","https://openalex.org/W2096914244","https://openalex.org/W2097233276","https://openalex.org/W2105668062","https://openalex.org/W2112101018","https://openalex.org/W2116903488","https://openalex.org/W2133641393","https://openalex.org/W2134967712","https://openalex.org/W2140841928","https://openalex.org/W2160544821","https://openalex.org/W2161605421","https://openalex.org/W2171891719","https://openalex.org/W2205917063","https://openalex.org/W2319609862","https://openalex.org/W3105581675"],"related_works":["https://openalex.org/W2089188080","https://openalex.org/W2058674645","https://openalex.org/W1594539819","https://openalex.org/W2766845742","https://openalex.org/W2007257620","https://openalex.org/W4213038553","https://openalex.org/W2150931400","https://openalex.org/W2020084080","https://openalex.org/W2130867670","https://openalex.org/W2336040088"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":15},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":4}],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2025-10-10T00:00:00"}