{"id":"https://openalex.org/W2058084214","doi":"https://doi.org/10.1007/s10822-014-9795-2","title":"BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge","display_name":"BEDAM binding free energy predictions for the SAMPL4 octa-acid host challenge","publication_year":2015,"publication_date":"2015-02-28","ids":{"openalex":"https://openalex.org/W2058084214","doi":"https://doi.org/10.1007/s10822-014-9795-2","mag":"2058084214","pmid":"https://pubmed.ncbi.nlm.nih.gov/25726024"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-014-9795-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9795-2","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4832917","any_repository_has_fulltext":true},"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/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, CUNY Brooklyn College, 2900 Bedford Avenue, Brooklyn, NY, 11210, USA, egallicchio@brooklyn.cuny.edu","Department of Chemistry, CUNY Brooklyn College, 2900 Bedford Avenue, Brooklyn, NY, 11210, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, CUNY Brooklyn College, 2900 Bedford Avenue, Brooklyn, NY, 11210, USA, egallicchio@brooklyn.cuny.edu","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry, CUNY Brooklyn College, 2900 Bedford Avenue, Brooklyn, NY, 11210, USA","institution_ids":["https://openalex.org/I83041322"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101882098","display_name":"Haoyuan Chen","orcid":"https://orcid.org/0000-0001-9442-1874"},"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":"Haoyuan Chen","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100327686","display_name":"He Chen","orcid":"https://orcid.org/0000-0003-4961-2772"},"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":"He Chen","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046723102","display_name":"Michael Fitzgerald","orcid":"https://orcid.org/0000-0001-6554-1826"},"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":"Michael Fitzgerald","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032618996","display_name":"Yang Gao","orcid":"https://orcid.org/0000-0001-9270-6251"},"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":"Yang Gao","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"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/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peng He","raw_affiliation_strings":["Center for Biophysics and Computational Biology, Institute of Computational Molecular Science, Temple University, Philadelphia, PA, USA","Department of Chemistry, Temple University, Philadelphia, PA, USA"],"affiliations":[{"raw_affiliation_string":"Center for Biophysics and Computational Biology, Institute of Computational Molecular Science, Temple University, Philadelphia, PA, USA","institution_ids":["https://openalex.org/I84392919"]},{"raw_affiliation_string":"Department of Chemistry, Temple University, Philadelphia, PA, USA","institution_ids":["https://openalex.org/I84392919"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046483271","display_name":"Malathi Kalyanikar","orcid":null},"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":"Malathi Kalyanikar","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040541168","display_name":"Chuan Kao","orcid":null},"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":"Chuan Kao","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065451276","display_name":"Beidi Lu","orcid":null},"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":"Beidi Lu","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006041729","display_name":"Yijie Niu","orcid":null},"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":"Yijie Niu","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069303050","display_name":"Manasi A. Pethe","orcid":null},"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":"Manasi Pethe","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046323798","display_name":"Jie Zhu","orcid":"https://orcid.org/0000-0002-1397-3982"},"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":"Jie Zhu","raw_affiliation_strings":["Department of Chemistry and Chemical Biology, Rutgers the State University of New Jersey, Piscataway, NJ, 08854, USA"],"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"]}]},{"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/I84392919","display_name":"Temple University","ror":"https://ror.org/00kx1jb78","country_code":"US","type":"education","lineage":["https://openalex.org/I84392919"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ronald M. Levy","raw_affiliation_strings":["Center for Biophysics and Computational Biology, Institute of Computational Molecular Science, Temple University, Philadelphia, PA, USA","Department of Chemistry, Temple University, Philadelphia, PA, USA"],"affiliations":[{"raw_affiliation_string":"Center for Biophysics and Computational Biology, Institute of Computational Molecular Science, Temple University, Philadelphia, PA, USA","institution_ids":["https://openalex.org/I84392919"]},{"raw_affiliation_string":"Department of Chemistry, Temple University, Philadelphia, PA, USA","institution_ids":["https://openalex.org/I84392919"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5060590757"],"corresponding_institution_ids":["https://openalex.org/I83041322"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":5.4731,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.96177018,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"29","issue":"4","first_page":"315","last_page":"325"},"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/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/T10798","display_name":"Crystallography and molecular interactions","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/reliability","display_name":"Reliability (semiconductor)","score":0.6874851584434509},{"id":"https://openalex.org/keywords/host","display_name":"Host (biology)","score":0.5757725238800049},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5397118330001831},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.5246303677558899},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5244902968406677},{"id":"https://openalex.org/keywords/session","display_name":"Session (web analytics)","score":0.4888977110385895},{"id":"https://openalex.org/keywords/experimental-data","display_name":"Experimental data","score":0.48192882537841797},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4539409279823303},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.4257122576236725},{"id":"https://openalex.org/keywords/protocol","display_name":"Protocol (science)","score":0.41534343361854553},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.37694764137268066},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32043594121932983},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.26860612630844116},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.2444818913936615},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20625725388526917},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.16532686352729797},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.14986884593963623},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08716464042663574}],"concepts":[{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.6874851584434509},{"id":"https://openalex.org/C126831891","wikidata":"https://www.wikidata.org/wiki/Q221673","display_name":"Host (biology)","level":2,"score":0.5757725238800049},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5397118330001831},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.5246303677558899},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5244902968406677},{"id":"https://openalex.org/C2779182362","wikidata":"https://www.wikidata.org/wiki/Q17126187","display_name":"Session (web analytics)","level":2,"score":0.4888977110385895},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.48192882537841797},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4539409279823303},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4257122576236725},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.41534343361854553},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.37694764137268066},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32043594121932983},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.26860612630844116},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.2444818913936615},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20625725388526917},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.16532686352729797},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.14986884593963623},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08716464042663574},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-014-9795-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-014-9795-2","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:25726024","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25726024","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:pubmedcentral.nih.gov:4832917","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4832917","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 Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:4832917","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4832917","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 Comput Aided Mol Des","raw_type":"Text"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.8999999761581421,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W1553864921","https://openalex.org/W1602377520","https://openalex.org/W1964958542","https://openalex.org/W1966363041","https://openalex.org/W1970420158","https://openalex.org/W1975570414","https://openalex.org/W1980378152","https://openalex.org/W1981806668","https://openalex.org/W1985588649","https://openalex.org/W1992921903","https://openalex.org/W1998503326","https://openalex.org/W2001150554","https://openalex.org/W2003939057","https://openalex.org/W2012959003","https://openalex.org/W2013870051","https://openalex.org/W2014052535","https://openalex.org/W2017829285","https://openalex.org/W2021827099","https://openalex.org/W2024762727","https://openalex.org/W2024852705","https://openalex.org/W2025704197","https://openalex.org/W2027181729","https://openalex.org/W2041726179","https://openalex.org/W2043055011","https://openalex.org/W2043383571","https://openalex.org/W2045038070","https://openalex.org/W2048740445","https://openalex.org/W2050273205","https://openalex.org/W2051381895","https://openalex.org/W2054881399","https://openalex.org/W2055032481","https://openalex.org/W2064747164","https://openalex.org/W2067669378","https://openalex.org/W2067780958","https://openalex.org/W2071557543","https://openalex.org/W2072355510","https://openalex.org/W2072604508","https://openalex.org/W2073245304","https://openalex.org/W2075956726","https://openalex.org/W2081719547","https://openalex.org/W2083518522","https://openalex.org/W2084550263","https://openalex.org/W2087271871","https://openalex.org/W2088830892","https://openalex.org/W2090786343","https://openalex.org/W2093327248","https://openalex.org/W2093755925","https://openalex.org/W2094817690","https://openalex.org/W2097233276","https://openalex.org/W2100437857","https://openalex.org/W2105668062","https://openalex.org/W2112101018","https://openalex.org/W2124024555","https://openalex.org/W2133641393","https://openalex.org/W2138434873","https://openalex.org/W2140841928","https://openalex.org/W2150312271","https://openalex.org/W2171891719","https://openalex.org/W3105581675"],"related_works":["https://openalex.org/W3087157779","https://openalex.org/W4306770904","https://openalex.org/W2348742136","https://openalex.org/W4231927834","https://openalex.org/W1500064003","https://openalex.org/W2373532818","https://openalex.org/W4226143535","https://openalex.org/W2370697888","https://openalex.org/W1890018278","https://openalex.org/W3197709379"],"abstract_inverted_index":null,"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":3}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
