{"id":"https://openalex.org/W2017696286","doi":"https://doi.org/10.1016/j.molstruc.2013.03.062","title":"Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists","display_name":"Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists","publication_year":2013,"publication_date":"2013-04-22","ids":{"openalex":"https://openalex.org/W2017696286","doi":"https://doi.org/10.1016/j.molstruc.2013.03.062","mag":"2017696286"},"language":"en","primary_location":{"id":"doi:10.1016/j.molstruc.2013.03.062","doi":"https://doi.org/10.1016/j.molstruc.2013.03.062","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molstruc.2013.03.062","pdf_url":null,"source":{"id":"https://openalex.org/S203479135","display_name":"Journal of Molecular Structure","issn_l":"0022-2860","issn":["0022-2860","1872-8014"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2017696286"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"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/A5041256478","display_name":"Yongjun Ji","orcid":"https://orcid.org/0000-0002-5781-0907","observed_orcids":["https://orcid.org/0000-0002-5781-0907"]},"institutions":[{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yongjun Ji","raw_affiliation_strings":["School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102913505","display_name":"Mao Shu","orcid":"https://orcid.org/0000-0002-2048-1820","observed_orcids":["https://orcid.org/0000-0002-2048-1820"]},"institutions":[{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mao Shu","raw_affiliation_strings":["School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101464142","display_name":"Yong Lin","orcid":"https://orcid.org/0000-0002-3857-1170","observed_orcids":["https://orcid.org/0000-0002-3857-1170"]},"institutions":[{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yong Lin","raw_affiliation_strings":["School of Chemical Engineering, Chongqing University of Technology, Chongqing 400054, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemical Engineering, Chongqing University of Technology, Chongqing 400054, China","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5115588769","display_name":"Yuanqiang Wang","orcid":"https://orcid.org/0000-0002-4646-4375","observed_orcids":["https://orcid.org/0000-0002-4646-4375"]},"institutions":[{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuanqiang Wang","raw_affiliation_strings":["School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Rui Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rui Wang","raw_affiliation_strings":["School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086685216","display_name":"Yong Qiang Hu","orcid":"https://orcid.org/0000-0002-3837-1750","observed_orcids":["https://orcid.org/0000-0002-3837-1750"]},"institutions":[{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yong Hu","raw_affiliation_strings":["School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmacy and Bioengineering,Chongqing University of Technology,Chongqing 400054,China)","institution_ids":["https://openalex.org/I50632499"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101698283","display_name":"Zhihua Lin","orcid":"https://orcid.org/0000-0003-2435-6522","observed_orcids":["https://orcid.org/0000-0003-2435-6522"]},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]},{"id":"https://openalex.org/I50632499","display_name":"Chongqing University of Technology","ror":"https://ror.org/04vgbd477","country_code":"CN","type":"education","lineage":["https://openalex.org/I50632499"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhihua Lin","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China","School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China","institution_ids":["https://openalex.org/I158842170"]},{"raw_affiliation_string":"School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China","institution_ids":["https://openalex.org/I50632499"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3360,"currency":"USD","value_usd":3360},"apc_paid":null,"fwci":0.971,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.69316038,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"1045","issue":null,"first_page":"35","last_page":"41"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ccr5-antagonist","display_name":"CCR5 antagonist","score":0.9819999933242798},{"id":"https://openalex.org/keywords/azacycles","display_name":"azacycles","score":0.8650000095367432},{"id":"https://openalex.org/keywords/hiv-1","display_name":"HIV-1","score":0.7549999952316284},{"id":"https://openalex.org/keywords/3d-qsar","display_name":"3D-QSAR","score":0.8840000033378601},{"id":"https://openalex.org/keywords/comfa","display_name":"CoMFA","score":0.9800000190734863},{"id":"https://openalex.org/keywords/comsia","display_name":"CoMSIA","score":1.0},{"id":"https://openalex.org/keywords/topomer-comfa","display_name":"Topomer CoMFA","score":0.9940000176429749},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.9850000143051147},{"id":"https://openalex.org/keywords/antiviral-activity","display_name":"antiviral activity","score":0.9409999847412109},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.796999990940094},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.4050000011920929}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9216675758361816},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8364181518554688},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.6359491348266602},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6190177202224731},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4014139473438263},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.molstruc.2013.03.062","doi":"https://doi.org/10.1016/j.molstruc.2013.03.062","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.molstruc.2013.03.062","pdf_url":null,"source":{"id":"https://openalex.org/S203479135","display_name":"Journal of Molecular Structure","issn_l":"0022-2860","issn":["0022-2860","1872-8014"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","ki-jl-1","norway-1","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Structure","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.8999999761581421,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W107725474","https://openalex.org/W1571439140","https://openalex.org/W1862673433","https://openalex.org/W1964645495","https://openalex.org/W1971410743","https://openalex.org/W1982089763","https://openalex.org/W1988771765","https://openalex.org/W1989097600","https://openalex.org/W2002254840","https://openalex.org/W2002503643","https://openalex.org/W2016688357","https://openalex.org/W2023351708","https://openalex.org/W2026610312","https://openalex.org/W2028927190","https://openalex.org/W2039589738","https://openalex.org/W2046121774","https://openalex.org/W2048106436","https://openalex.org/W2055683496","https://openalex.org/W2060945165","https://openalex.org/W2063060349","https://openalex.org/W2083497194","https://openalex.org/W2087661061","https://openalex.org/W2089565248","https://openalex.org/W2089962851","https://openalex.org/W2092350577","https://openalex.org/W2096965774","https://openalex.org/W2100805409","https://openalex.org/W2111020257","https://openalex.org/W2121451691","https://openalex.org/W2128593833","https://openalex.org/W2131713387","https://openalex.org/W2134961993","https://openalex.org/W2153604880"],"related_works":["https://openalex.org/W2330030344","https://openalex.org/W2048106436","https://openalex.org/W1990180682","https://openalex.org/W2028927190","https://openalex.org/W2111026419","https://openalex.org/W2028602523","https://openalex.org/W2088769753","https://openalex.org/W2152006268","https://openalex.org/W2062925126","https://openalex.org/W2092800970"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}