{"id":"https://openalex.org/W1993465941","doi":"https://doi.org/10.1007/s10822-005-1486-6","title":"Homology modeling and molecular interaction field studies of \u03b1-glucosidases as a guide to structure-based design of novel proposed anti-HIV inhibitors","display_name":"Homology modeling and molecular interaction field studies of \u03b1-glucosidases as a guide to structure-based design of novel proposed anti-HIV inhibitors","publication_year":2005,"publication_date":"2005-02-01","ids":{"openalex":"https://openalex.org/W1993465941","doi":"https://doi.org/10.1007/s10822-005-1486-6","mag":"1993465941","pmid":"https://pubmed.ncbi.nlm.nih.gov/16075303"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-005-1486-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-1486-6","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/A5108119116","display_name":"C.H.T.P. Tomich","orcid":null},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"C.H. Tomich, P. da Silva","raw_affiliation_strings":["Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Monte Alegre, 14040-903, Ribeir\u00e3o Preto, Brasil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Monte Alegre, 14040-903, Ribeir\u00e3o Preto, Brasil","institution_ids":["https://openalex.org/I17974374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026083298","display_name":"Ivone Carvalho","orcid":"https://orcid.org/0000-0002-2028-777X"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Ivone Carvalho","raw_affiliation_strings":["Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Monte Alegre, 14040-903, Ribeir\u00e3o Preto, Brasil","Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Ribeir\u00e3o Preto, Brasil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Monte Alegre, 14040-903, Ribeir\u00e3o Preto, Brasil","institution_ids":["https://openalex.org/I17974374"]},{"raw_affiliation_string":"Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Ribeir\u00e3o Preto, Brasil","institution_ids":["https://openalex.org/I17974374"]}]},{"author_position":"last","author":{"id":null,"display_name":"C.A. Taft","orcid":null},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]},{"id":"https://openalex.org/I4210125245","display_name":"Centro Brasileiro de Pesquisas F\u00edsicas","ror":"https://ror.org/02wnmk332","country_code":"BR","type":"facility","lineage":["https://openalex.org/I4210125245","https://openalex.org/I4210151455"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"C.A. Taft","raw_affiliation_strings":["Centro Brasileiro de Pesquisas F\u00edsicas, Rua Dr. Xavier Sigaud 150, Urca, 22290-180, Rio de Janeiro, Brasil","Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Ribeir\u00e3o Preto, Brasil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro Brasileiro de Pesquisas F\u00edsicas, Rua Dr. Xavier Sigaud 150, Urca, 22290-180, Rio de Janeiro, Brasil","institution_ids":["https://openalex.org/I4210125245"]},{"raw_affiliation_string":"Departamento de Ci\u00eancias Farmac\u00eauticas, Faculdade de Ci\u00eacias Farmac\u00eauticas de Ribeir\u00e3o Preto, Universidade de S\u00e3o Paulo, Av. do Caf\u00e8, s/n, Ribeir\u00e3o Preto, Brasil","institution_ids":["https://openalex.org/I17974374"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I17974374","https://openalex.org/I4210125245"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":2.0185,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.84489768,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"19","issue":"2","first_page":"83","last_page":"92"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9990000128746033,"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"}},"topics":[{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9990000128746033,"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/T12856","display_name":"Transgenic Plants and Applications","score":0.991599977016449,"subfield":{"id":"https://openalex.org/subfields/1305","display_name":"Biotechnology"},"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":0.9865999817848206,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.611089825630188},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.5893484950065613},{"id":"https://openalex.org/keywords/reverse-transcriptase","display_name":"Reverse transcriptase","score":0.583452045917511},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.5253148078918457},{"id":"https://openalex.org/keywords/saccharomyces-cerevisiae","display_name":"Saccharomyces cerevisiae","score":0.5088815689086914},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.5070309638977051},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.4784236550331116},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4673160910606384},{"id":"https://openalex.org/keywords/glycoprotein","display_name":"Glycoprotein","score":0.4582182466983795},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4434347152709961},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4326159954071045},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.35394662618637085},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.27313417196273804},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.149282306432724},{"id":"https://openalex.org/keywords/rna","display_name":"RNA","score":0.10705435276031494}],"concepts":[{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.611089825630188},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.5893484950065613},{"id":"https://openalex.org/C156719811","wikidata":"https://www.wikidata.org/wiki/Q28774","display_name":"Reverse transcriptase","level":4,"score":0.583452045917511},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.5253148078918457},{"id":"https://openalex.org/C2777576037","wikidata":"https://www.wikidata.org/wiki/Q719725","display_name":"Saccharomyces cerevisiae","level":3,"score":0.5088815689086914},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5070309638977051},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.4784236550331116},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4673160910606384},{"id":"https://openalex.org/C108625454","wikidata":"https://www.wikidata.org/wiki/Q187126","display_name":"Glycoprotein","level":2,"score":0.4582182466983795},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4434347152709961},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4326159954071045},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.35394662618637085},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.27313417196273804},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.149282306432724},{"id":"https://openalex.org/C67705224","wikidata":"https://www.wikidata.org/wiki/Q11053","display_name":"RNA","level":3,"score":0.10705435276031494}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012441","descriptor_name":"Saccharomyces cerevisiae","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D012441","descriptor_name":"Saccharomyces cerevisiae","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D012441","descriptor_name":"Saccharomyces cerevisiae","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019380","descriptor_name":"Anti-HIV Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D065089","descriptor_name":"Glycoside Hydrolase Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065089","descriptor_name":"Glycoside Hydrolase Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065089","descriptor_name":"Glycoside Hydrolase Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-005-1486-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-1486-6","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:16075303","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16075303","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8600000143051147,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W1513073936","https://openalex.org/W1527979595","https://openalex.org/W1966171446","https://openalex.org/W1969957066","https://openalex.org/W1977782704","https://openalex.org/W1981200763","https://openalex.org/W1987287280","https://openalex.org/W1988116237","https://openalex.org/W2016800089","https://openalex.org/W2019742282","https://openalex.org/W2023485182","https://openalex.org/W2028678640","https://openalex.org/W2065889422","https://openalex.org/W2070687284","https://openalex.org/W2083333423","https://openalex.org/W2086588611","https://openalex.org/W2095883765","https://openalex.org/W2109368282","https://openalex.org/W2161139221","https://openalex.org/W2619003102","https://openalex.org/W2953046814"],"related_works":["https://openalex.org/W2409560350","https://openalex.org/W1500542410","https://openalex.org/W2028677170","https://openalex.org/W2373356664","https://openalex.org/W2010506933","https://openalex.org/W1985322242","https://openalex.org/W2011419350","https://openalex.org/W2080679265","https://openalex.org/W2005074182","https://openalex.org/W4386483967"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2016-06-24T00:00:00"}