{"id":"https://openalex.org/W2783881135","doi":"https://doi.org/10.1142/s0219720018400073","title":"Potential HIV-1 fusion inhibitors mimicking gp41-specific broadly neutralizing antibody 10E8: In silico discovery and prediction of antiviral potency","display_name":"Potential HIV-1 fusion inhibitors mimicking gp41-specific broadly neutralizing antibody 10E8: In silico discovery and prediction of antiviral potency","publication_year":2018,"publication_date":"2018-01-15","ids":{"openalex":"https://openalex.org/W2783881135","doi":"https://doi.org/10.1142/s0219720018400073","mag":"2783881135","pmid":"https://pubmed.ncbi.nlm.nih.gov/29439644"},"language":"en","primary_location":{"id":"doi:10.1142/s0219720018400073","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0219720018400073","pdf_url":null,"source":{"id":"https://openalex.org/S155349577","display_name":"Journal of Bioinformatics and Computational Biology","issn_l":"0219-7200","issn":["0219-7200","1757-6334"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310311754","host_organization_name":"Imperial College Press","host_organization_lineage":["https://openalex.org/P4310311754"],"host_organization_lineage_names":["Imperial College Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Bioinformatics and Computational Biology","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/A5102445608","display_name":"Alexander M. Andrianov","orcid":null},"institutions":[{"id":"https://openalex.org/I151823869","display_name":"National Academy of Sciences of Belarus","ror":"https://ror.org/02j8pe645","country_code":"BY","type":"government","lineage":["https://openalex.org/I151823869"]},{"id":"https://openalex.org/I4210138171","display_name":"Institute of Bioorganic Chemistry","ror":"https://ror.org/03r493e52","country_code":"BY","type":"facility","lineage":["https://openalex.org/I151823869","https://openalex.org/I4210130740","https://openalex.org/I4210138171"]}],"countries":["BY"],"is_corresponding":true,"raw_author_name":"Alexander M. Andrianov","raw_affiliation_strings":["Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Kuprevich Street 5/2 220141 Minsk, Republic of Belarus"],"affiliations":[{"raw_affiliation_string":"Institute of Bioorganic Chemistry, National Academy of Sciences of Belarus, Kuprevich Street 5/2 220141 Minsk, Republic of Belarus","institution_ids":["https://openalex.org/I151823869","https://openalex.org/I4210138171"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078395809","display_name":"Ivan A. Kashyn","orcid":null},"institutions":[{"id":"https://openalex.org/I151823869","display_name":"National Academy of Sciences of Belarus","ror":"https://ror.org/02j8pe645","country_code":"BY","type":"government","lineage":["https://openalex.org/I151823869"]},{"id":"https://openalex.org/I4210105192","display_name":"United Institute of Informatics Problems","ror":"https://ror.org/01ccbsb07","country_code":"BY","type":"facility","lineage":["https://openalex.org/I151823869","https://openalex.org/I4210105192","https://openalex.org/I4210116091"]}],"countries":["BY"],"is_corresponding":false,"raw_author_name":"Ivan A. Kashyn","raw_affiliation_strings":["United Institute of Informatics Problems, National Academy of Sciences of Belarus, Surganov Street 6, 220012 Minsk, Republic of Belarus"],"affiliations":[{"raw_affiliation_string":"United Institute of Informatics Problems, National Academy of Sciences of Belarus, Surganov Street 6, 220012 Minsk, Republic of Belarus","institution_ids":["https://openalex.org/I151823869","https://openalex.org/I4210105192"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004434095","display_name":"Alexander V. Tuzikov","orcid":"https://orcid.org/0000-0001-5970-4852"},"institutions":[{"id":"https://openalex.org/I151823869","display_name":"National Academy of Sciences of Belarus","ror":"https://ror.org/02j8pe645","country_code":"BY","type":"government","lineage":["https://openalex.org/I151823869"]},{"id":"https://openalex.org/I4210105192","display_name":"United Institute of Informatics Problems","ror":"https://ror.org/01ccbsb07","country_code":"BY","type":"facility","lineage":["https://openalex.org/I151823869","https://openalex.org/I4210105192","https://openalex.org/I4210116091"]}],"countries":["BY"],"is_corresponding":false,"raw_author_name":"Alexander V. Tuzikov","raw_affiliation_strings":["United Institute of Informatics Problems, National Academy of Sciences of Belarus, Surganov Street 6, 220012 Minsk, Republic of Belarus"],"affiliations":[{"raw_affiliation_string":"United Institute of Informatics Problems, National Academy of Sciences of Belarus, Surganov Street 6, 220012 Minsk, Republic of Belarus","institution_ids":["https://openalex.org/I151823869","https://openalex.org/I4210105192"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5102445608"],"corresponding_institution_ids":["https://openalex.org/I151823869","https://openalex.org/I4210138171"],"apc_list":null,"apc_paid":null,"fwci":0.6148,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.60888693,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"16","issue":"02","first_page":"1840007","last_page":"1840007"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10112","display_name":"HIV Research and Treatment","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10112","display_name":"HIV Research and Treatment","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"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":0.9995999932289124,"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/T10151","display_name":"Hepatitis C virus research","score":0.9948999881744385,"subfield":{"id":"https://openalex.org/subfields/2721","display_name":"Hepatology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7840036153793335},{"id":"https://openalex.org/keywords/gp41","display_name":"Gp41","score":0.6748987436294556},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6633855104446411},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6227084994316101},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.46930980682373047},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.45066723227500916},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.43328091502189636},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3940502107143402},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2985606789588928},{"id":"https://openalex.org/keywords/antibody","display_name":"Antibody","score":0.25332653522491455},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1761113405227661},{"id":"https://openalex.org/keywords/immunology","display_name":"Immunology","score":0.09042280912399292},{"id":"https://openalex.org/keywords/epitope","display_name":"Epitope","score":0.07568460702896118},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.06626087427139282}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7840036153793335},{"id":"https://openalex.org/C2776258796","wikidata":"https://www.wikidata.org/wiki/Q5590520","display_name":"Gp41","level":4,"score":0.6748987436294556},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6633855104446411},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6227084994316101},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.46930980682373047},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.45066723227500916},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.43328091502189636},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3940502107143402},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2985606789588928},{"id":"https://openalex.org/C159654299","wikidata":"https://www.wikidata.org/wiki/Q79460","display_name":"Antibody","level":2,"score":0.25332653522491455},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1761113405227661},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.09042280912399292},{"id":"https://openalex.org/C195616568","wikidata":"https://www.wikidata.org/wiki/Q128711","display_name":"Epitope","level":3,"score":0.07568460702896118},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.06626087427139282},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"D014364","descriptor_name":"Tryptophan","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014364","descriptor_name":"Tryptophan","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014364","descriptor_name":"Tryptophan","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000276","qualifier_name":"immunology","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015700","descriptor_name":"HIV Envelope Protein gp41","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018716","descriptor_name":"Molecular Mimicry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018716","descriptor_name":"Molecular Mimicry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018716","descriptor_name":"Molecular Mimicry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D023581","descriptor_name":"HIV Fusion Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057134","descriptor_name":"Antibodies, Neutralizing","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057134","descriptor_name":"Antibodies, Neutralizing","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057134","descriptor_name":"Antibodies, Neutralizing","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":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1142/s0219720018400073","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0219720018400073","pdf_url":null,"source":{"id":"https://openalex.org/S155349577","display_name":"Journal of Bioinformatics and Computational Biology","issn_l":"0219-7200","issn":["0219-7200","1757-6334"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310311754","host_organization_name":"Imperial College Press","host_organization_lineage":["https://openalex.org/P4310311754"],"host_organization_lineage_names":["Imperial College Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Bioinformatics and Computational Biology","raw_type":"journal-article"},{"id":"pmid:29439644","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29439644","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 bioinformatics and computational biology","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.75,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G7196943149","display_name":null,"funder_award_id":"project X17MC-004","funder_id":"https://openalex.org/F4320309920","funder_display_name":"Belarusian Republican Foundation for Fundamental Research"}],"funders":[{"id":"https://openalex.org/F4320309920","display_name":"Belarusian Republican Foundation for Fundamental Research","ror":"https://ror.org/00kxash64"},{"id":"https://openalex.org/F4320332163","display_name":"U.S. Food and Drug Administration","ror":"https://ror.org/034xvzb47"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":79,"referenced_works":["https://openalex.org/W1126503624","https://openalex.org/W1526374764","https://openalex.org/W1528872128","https://openalex.org/W1542320852","https://openalex.org/W1967115540","https://openalex.org/W1968984443","https://openalex.org/W1970192083","https://openalex.org/W1974431423","https://openalex.org/W1976499671","https://openalex.org/W1977856460","https://openalex.org/W1992529182","https://openalex.org/W1992566288","https://openalex.org/W1992947643","https://openalex.org/W1993285168","https://openalex.org/W1993846907","https://openalex.org/W1995566531","https://openalex.org/W1998645872","https://openalex.org/W1998683102","https://openalex.org/W2003749662","https://openalex.org/W2004601480","https://openalex.org/W2006975604","https://openalex.org/W2007515512","https://openalex.org/W2018633278","https://openalex.org/W2023273943","https://openalex.org/W2025116694","https://openalex.org/W2027633663","https://openalex.org/W2030286884","https://openalex.org/W2033567095","https://openalex.org/W2035266068","https://openalex.org/W2043504284","https://openalex.org/W2046563994","https://openalex.org/W2051628563","https://openalex.org/W2055264619","https://openalex.org/W2057350662","https://openalex.org/W2063195211","https://openalex.org/W2066148010","https://openalex.org/W2070086938","https://openalex.org/W2073983206","https://openalex.org/W2075032293","https://openalex.org/W2076169845","https://openalex.org/W2082042256","https://openalex.org/W2083726777","https://openalex.org/W2092591509","https://openalex.org/W2095719702","https://openalex.org/W2098605123","https://openalex.org/W2102548388","https://openalex.org/W2102900953","https://openalex.org/W2103178838","https://openalex.org/W2105668062","https://openalex.org/W2106140689","https://openalex.org/W2107167366","https://openalex.org/W2108243628","https://openalex.org/W2111966794","https://openalex.org/W2113236498","https://openalex.org/W2114305345","https://openalex.org/W2115828459","https://openalex.org/W2118006136","https://openalex.org/W2120540345","https://openalex.org/W2134116057","https://openalex.org/W2134967712","https://openalex.org/W2135151522","https://openalex.org/W2135732933","https://openalex.org/W2147993766","https://openalex.org/W2148512505","https://openalex.org/W2148893085","https://openalex.org/W2150633245","https://openalex.org/W2167594767","https://openalex.org/W2167943223","https://openalex.org/W2170584620","https://openalex.org/W2259177282","https://openalex.org/W2327461219","https://openalex.org/W2380132702","https://openalex.org/W2429076077","https://openalex.org/W2551273870","https://openalex.org/W2557711954","https://openalex.org/W2577065892","https://openalex.org/W2582871401","https://openalex.org/W2585038741","https://openalex.org/W4235232179"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W2055137136","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"An":[0],"integrated":[1],"computational":[2],"approach":[3,38],"to":[4,11,108,138],"in":[5,167],"silico":[6],"drug":[7],"design":[8,191],"was":[9],"used":[10],"identify":[12],"novel":[13,193],"HIV-1":[14,33,126,185],"fusion":[15,170,186],"inhibitor":[16,187],"scaffolds":[17,188],"mimicking":[18],"broadly":[19],"neutralizing":[20],"antibody":[21],"(bNab)":[22],"10E8":[23,53,114],"targeting":[24],"the":[25,32,56,66,80,84,94,121,125,132,140,144,155,175,178,190],"membrane":[26,169],"proximal":[27],"external":[28],"region":[29,123,153],"(MPER)":[30],"of":[31,42,47,65,79,93,112,124,148,154,174,192],"gp41":[34,57,85,128],"protein.":[35],"This":[36],"computer-based":[37],"included":[39],"(i)":[40],"generation":[41],"pharmacophore":[43,110],"models":[44],"representing":[45],"3D-arrangements":[46],"chemical":[48],"functionalities":[49],"that":[50,158],"make":[51],"bNAb":[52,113],"active":[54],"towards":[55],"MPER":[58,86,122,156],"segment,":[59],"(ii)":[60],"shape":[61],"and":[62,88,117],"pharmacophore-based":[63],"identification":[64],"10E8-mimetic":[67,135],"candidates":[68],"by":[69,98,115],"a":[70,104,149,160],"web-oriented":[71],"virtual":[72],"screening":[73],"platform":[74],"pepMMsMIMIC,":[75],"(iii)":[76],"high-throughput":[77],"docking":[78],"identified":[81,179],"compounds":[82,142],"with":[83,120],"peptide,":[87],"(iv)":[89],"molecular":[90],"dynamics":[91],"simulations":[92],"docked":[95],"structures":[96],"followed":[97],"binding":[99],"free":[100],"energy":[101],"calculations.":[102],"As":[103],"result,":[105],"eight":[106],"hits-able":[107],"mimic":[109],"properties":[111],"specific":[116],"effective":[118],"interactions":[119],"protein":[127],"were":[129],"selected":[130],"as":[131],"most":[133],"probable":[134],"candidates.":[136],"Similar":[137],"10E8,":[139],"predicted":[141],"target":[143],"critically":[145],"important":[146],"residues":[147],"highly":[150],"conserved":[151],"hinge":[152],"peptide":[157],"provides":[159],"conformational":[161],"flexibility":[162],"necessary":[163],"for":[164,189],"its":[165],"functioning":[166],"cell-virus":[168],"process.":[171],"In":[172],"light":[173],"data":[176],"obtained,":[177],"small":[180],"molecules":[181],"may":[182],"present":[183],"promising":[184],"potent":[194],"antiviral":[195],"drugs.":[196]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}