{"id":"https://openalex.org/W7161150616","doi":"https://doi.org/10.1007/s10822-026-00832-3","title":"Integrated computational modeling of chalcone-based inhibitors targeting carbonic anhydrase I and II: 3D-QSAR, molecular docking, and dynamics simulations","display_name":"Integrated computational modeling of chalcone-based inhibitors targeting carbonic anhydrase I and II: 3D-QSAR, molecular docking, and dynamics simulations","publication_year":2026,"publication_date":"2026-05-14","ids":{"openalex":"https://openalex.org/W7161150616","doi":"https://doi.org/10.1007/s10822-026-00832-3","pmid":"https://pubmed.ncbi.nlm.nih.gov/42133206"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00832-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00832-3","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/A5076739629","display_name":"Mauricio Soto","orcid":"https://orcid.org/0009-0001-1864-7561"},"institutions":[{"id":"https://openalex.org/I75778554","display_name":"Federico Santa Mar\u00eda Technical University","ror":"https://ror.org/05510vn56","country_code":"CL","type":"education","lineage":["https://openalex.org/I75778554"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Mauricio Soto","raw_affiliation_strings":["Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile","institution_ids":["https://openalex.org/I75778554"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136093618","display_name":"David Cabezas","orcid":null},"institutions":[{"id":"https://openalex.org/I4210133321","display_name":"Comisi\u00f3n Chilena de Energ\u00eda Nuclear","ror":"https://ror.org/03hv95d67","country_code":"CL","type":"government","lineage":["https://openalex.org/I4210133321"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"David Cabezas","raw_affiliation_strings":["Center for Nuclear Research in Health and Biomedical Applications, Comisi\u00f3n Chilena de Energ\u00eda Nuclear,, Nueva Bilbao 12051, 7550000, Las Condes, Santiago, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Nuclear Research in Health and Biomedical Applications, Comisi\u00f3n Chilena de Energ\u00eda Nuclear,, Nueva Bilbao 12051, 7550000, Las Condes, Santiago, Chile","institution_ids":["https://openalex.org/I4210133321"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075727398","display_name":"Felipe Stambuk","orcid":"https://orcid.org/0000-0002-6899-8466"},"institutions":[{"id":"https://openalex.org/I4210116133","display_name":"Pontificial Catholic University of Valparaiso","ror":null,"country_code":"CL","type":null,"lineage":["https://openalex.org/I4210116133"]},{"id":"https://openalex.org/I75778554","display_name":"Federico Santa Mar\u00eda Technical University","ror":"https://ror.org/05510vn56","country_code":"CL","type":"education","lineage":["https://openalex.org/I75778554"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Felipe Stambuk","raw_affiliation_strings":["Grupo de Marcadores Inmunol\u00f3gicos, Instituto de Biolog\u00eda, Pontificia Universidad Cat\u00f3lica de Valpara\u00edso, 2374631, Valpara\u00edso, Chile","Programa de Doctorado en Biotecnolog\u00eda, Pontificia Universidad Cat\u00f3lica de Valpara\u00edso and Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Marcadores Inmunol\u00f3gicos, Instituto de Biolog\u00eda, Pontificia Universidad Cat\u00f3lica de Valpara\u00edso, 2374631, Valpara\u00edso, Chile","institution_ids":["https://openalex.org/I4210116133"]},{"raw_affiliation_string":"Programa de Doctorado en Biotecnolog\u00eda, Pontificia Universidad Cat\u00f3lica de Valpara\u00edso and Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile","institution_ids":["https://openalex.org/I75778554","https://openalex.org/I4210116133"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136124519","display_name":"Cesar Gonz\u00e1lez","orcid":null},"institutions":[{"id":"https://openalex.org/I75778554","display_name":"Federico Santa Mar\u00eda Technical University","ror":"https://ror.org/05510vn56","country_code":"CL","type":"education","lineage":["https://openalex.org/I75778554"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Cesar Gonz\u00e1lez","raw_affiliation_strings":["Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile","institution_ids":["https://openalex.org/I75778554"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008250517","display_name":"Alison Acosta","orcid":null},"institutions":[{"id":"https://openalex.org/I3132875200","display_name":"Vi\u00f1a del Mar University","ror":"https://ror.org/00txsqk22","country_code":"CL","type":"education","lineage":["https://openalex.org/I3132875200"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Alison Acosta","raw_affiliation_strings":["Facultad de Ciencias Exactas, Departamento de Ciencias Qu\u00edmicas, Universidad Andr\u00e9s Bello, 2531015, Vi\u00f1a del Mar, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Facultad de Ciencias Exactas, Departamento de Ciencias Qu\u00edmicas, Universidad Andr\u00e9s Bello, 2531015, Vi\u00f1a del Mar, Chile","institution_ids":["https://openalex.org/I3132875200"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136105550","display_name":"Marcos Lorca","orcid":null},"institutions":[{"id":"https://openalex.org/I3132875200","display_name":"Vi\u00f1a del Mar University","ror":"https://ror.org/00txsqk22","country_code":"CL","type":"education","lineage":["https://openalex.org/I3132875200"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Marcos Lorca","raw_affiliation_strings":["Facultad de Ciencias de la Vida, Carrera de Qu\u00edmica y Farmacia, Universidad de Vi\u00f1a del Mar, 2572002, Vi\u00f1a del Mar, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Facultad de Ciencias de la Vida, Carrera de Qu\u00edmica y Farmacia, Universidad de Vi\u00f1a del Mar, 2572002, Vi\u00f1a del Mar, Chile","institution_ids":["https://openalex.org/I3132875200"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062735415","display_name":"Luis Espinoza","orcid":"https://orcid.org/0000-0002-4054-7487"},"institutions":[{"id":"https://openalex.org/I75778554","display_name":"Federico Santa Mar\u00eda Technical University","ror":"https://ror.org/05510vn56","country_code":"CL","type":"education","lineage":["https://openalex.org/I75778554"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Luis Espinoza","raw_affiliation_strings":["Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile","institution_ids":["https://openalex.org/I75778554"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088849134","display_name":"Katy D\u00edaz","orcid":"https://orcid.org/0000-0002-7345-1123"},"institutions":[{"id":"https://openalex.org/I75778554","display_name":"Federico Santa Mar\u00eda Technical University","ror":"https://ror.org/05510vn56","country_code":"CL","type":"education","lineage":["https://openalex.org/I75778554"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Katy D\u00edaz","raw_affiliation_strings":["Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica, Universidad T\u00e9cnica Federico Santa Mar\u00eda, 2390123, Valpara\u00edso, Chile","institution_ids":["https://openalex.org/I75778554"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084774479","display_name":"Andr\u00e9s F. Olea","orcid":"https://orcid.org/0000-0001-8007-6264"},"institutions":[{"id":"https://openalex.org/I3121512035","display_name":"Universidad Aut\u00f3noma de Chile","ror":"https://ror.org/010r9dy59","country_code":"CL","type":"education","lineage":["https://openalex.org/I3121512035"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Andr\u00e9s F. Olea","raw_affiliation_strings":["Grupo QBAB, Instituto de Ciencias Aplicadas, Facultad de Ingenier\u00eda, Universidad Aut\u00f3noma de Chile, 89580640, Huechuraba, Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo QBAB, Instituto de Ciencias Aplicadas, Facultad de Ingenier\u00eda, Universidad Aut\u00f3noma de Chile, 89580640, Huechuraba, Chile","institution_ids":["https://openalex.org/I3121512035"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136114595","display_name":"Marco Mellado","orcid":"https://orcid.org/0000-0001-9577-5180"},"institutions":[{"id":"https://openalex.org/I4210086410","display_name":"Universidad Bernardo O'Higgins","ror":"https://ror.org/00x0xhn70","country_code":"CL","type":"education","lineage":["https://openalex.org/I4210086410"]},{"id":"https://openalex.org/I4210156023","display_name":"Universidad Central de Chile","ror":"https://ror.org/0577avk88","country_code":"CL","type":"education","lineage":["https://openalex.org/I4210156023"]},{"id":"https://openalex.org/I69737025","display_name":"University of Chile","ror":"https://ror.org/047gc3g35","country_code":"CL","type":"education","lineage":["https://openalex.org/I69737025"]}],"countries":["CL"],"is_corresponding":true,"raw_author_name":"Marco Mellado","raw_affiliation_strings":["Direcci\u00f3n de Investigaci\u00f3n, Universidad Bernardo O'Higgins, 8370993, Santiago, Chile. marco.mellado@psh.ubo.cl","Laboratorio de Espectroscop\u00eda y Qu\u00edmica Aplicada, Grupo de Investigaci\u00f3n en Ciencias Biom\u00e9dicas Aplicadas, Universidad Central de Chile, 8330507, Santiago, Chile. marco.mellado@psh.ubo.cl"],"raw_orcid":"https://orcid.org/0000-0001-9577-5180","affiliations":[{"raw_affiliation_string":"Direcci\u00f3n de Investigaci\u00f3n, Universidad Bernardo O'Higgins, 8370993, Santiago, Chile. marco.mellado@psh.ubo.cl","institution_ids":["https://openalex.org/I4210086410"]},{"raw_affiliation_string":"Laboratorio de Espectroscop\u00eda y Qu\u00edmica Aplicada, Grupo de Investigaci\u00f3n en Ciencias Biom\u00e9dicas Aplicadas, Universidad Central de Chile, 8330507, Santiago, Chile. marco.mellado@psh.ubo.cl","institution_ids":["https://openalex.org/I69737025","https://openalex.org/I4210156023"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5136145305","display_name":"Jaime Mella","orcid":"https://orcid.org/0000-0002-2434-8461"},"institutions":[{"id":"https://openalex.org/I79274474","display_name":"University of Valpara\u00edso","ror":"https://ror.org/00h9jrb69","country_code":"CL","type":"education","lineage":["https://openalex.org/I79274474"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Jaime Mella","raw_affiliation_strings":["Centro de Investigaci\u00f3n, Desarrollo e Innovaci\u00f3n de Productos Bioactivos (CInBIO), Universidad de Valpara\u00edso, 2360102, Valpara\u00edso, Chile. jaime.mella@uv.cl","Instituto de Qu\u00edmica, Facultad de Ciencias, Universidad de Valpara\u00edso, 2360102, Valpara\u00edso, Chile. jaime.mella@uv.cl"],"raw_orcid":"https://orcid.org/0000-0002-2434-8461","affiliations":[{"raw_affiliation_string":"Centro de Investigaci\u00f3n, Desarrollo e Innovaci\u00f3n de Productos Bioactivos (CInBIO), Universidad de Valpara\u00edso, 2360102, Valpara\u00edso, Chile. jaime.mella@uv.cl","institution_ids":["https://openalex.org/I79274474"]},{"raw_affiliation_string":"Instituto de Qu\u00edmica, Facultad de Ciencias, Universidad de Valpara\u00edso, 2360102, Valpara\u00edso, Chile. jaime.mella@uv.cl","institution_ids":["https://openalex.org/I79274474"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5136114595"],"corresponding_institution_ids":["https://openalex.org/I4210086410","https://openalex.org/I4210156023","https://openalex.org/I69737025"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.64247557,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12412","display_name":"Enzyme function and inhibition","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T12412","display_name":"Enzyme function and inhibition","score":0.9973000288009644,"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/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.000699999975040555,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/molecular-dynamics","display_name":"Molecular dynamics","score":0.7019000053405762},{"id":"https://openalex.org/keywords/carbonic-anhydrase","display_name":"Carbonic anhydrase","score":0.6032999753952026},{"id":"https://openalex.org/keywords/chalcone","display_name":"Chalcone","score":0.5860999822616577},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.49230000376701355},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4214000105857849},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.4099999964237213},{"id":"https://openalex.org/keywords/fragment-molecular-orbital","display_name":"Fragment molecular orbital","score":0.35409998893737793},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.34779998660087585}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7019000053405762},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6995000243186951},{"id":"https://openalex.org/C2775914622","wikidata":"https://www.wikidata.org/wiki/Q284089","display_name":"Carbonic anhydrase","level":3,"score":0.6032999753952026},{"id":"https://openalex.org/C2780764945","wikidata":"https://www.wikidata.org/wiki/Q899416","display_name":"Chalcone","level":2,"score":0.5860999822616577},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.49230000376701355},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.43130001425743103},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4214000105857849},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.4099999964237213},{"id":"https://openalex.org/C105302883","wikidata":"https://www.wikidata.org/wiki/Q5477685","display_name":"Fragment molecular orbital","level":4,"score":0.35409998893737793},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3479999899864197},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.34779998660087585},{"id":"https://openalex.org/C2780416268","wikidata":"https://www.wikidata.org/wiki/Q18021049","display_name":"Carbonic anhydrase II","level":4,"score":0.3476000130176544},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.3160000145435333},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.29760000109672546},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2761000096797943},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.275299996137619},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.2736999988555908},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.26330000162124634},{"id":"https://openalex.org/C179303850","wikidata":"https://www.wikidata.org/wiki/Q4300362","display_name":"Molecular recognition","level":3,"score":0.26010000705718994},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.25279998779296875},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.25040000677108765}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002257","descriptor_name":"Carbonic Anhydrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002599","descriptor_name":"Chalcone","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002599","descriptor_name":"Chalcone","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002599","descriptor_name":"Chalcone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002599","descriptor_name":"Chalcone","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024401","descriptor_name":"Carbonic Anhydrase I","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D024401","descriptor_name":"Carbonic Anhydrase I","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D024401","descriptor_name":"Carbonic Anhydrase I","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D024401","descriptor_name":"Carbonic Anhydrase I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D024401","descriptor_name":"Carbonic Anhydrase I","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D024402","descriptor_name":"Carbonic Anhydrase II","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047188","descriptor_name":"Chalcones","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047188","descriptor_name":"Chalcones","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047188","descriptor_name":"Chalcones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047188","descriptor_name":"Chalcones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","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":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","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:10.1007/s10822-026-00832-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00832-3","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:42133206","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42133206","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320331146","display_name":"Agencia Nacional de Investigaci\u00f3n y Desarrollo","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W1972547175","https://openalex.org/W1978379989","https://openalex.org/W1987400648","https://openalex.org/W1988300383","https://openalex.org/W1991593615","https://openalex.org/W2010408772","https://openalex.org/W2015688756","https://openalex.org/W2026610312","https://openalex.org/W2033130774","https://openalex.org/W2041853813","https://openalex.org/W2047178318","https://openalex.org/W2048883883","https://openalex.org/W2076018148","https://openalex.org/W2087466582","https://openalex.org/W2087661061","https://openalex.org/W2090371347","https://openalex.org/W2099758398","https://openalex.org/W2100505950","https://openalex.org/W2128245586","https://openalex.org/W2129153475","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2145962544","https://openalex.org/W2152121191","https://openalex.org/W2161239029","https://openalex.org/W2183025438","https://openalex.org/W2186736649","https://openalex.org/W2212089270","https://openalex.org/W2213612645","https://openalex.org/W2326993906","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2556698048","https://openalex.org/W2565122043","https://openalex.org/W2593390322","https://openalex.org/W2599490880","https://openalex.org/W2613820968","https://openalex.org/W2744730820","https://openalex.org/W2771325009","https://openalex.org/W2805089537","https://openalex.org/W2900705096","https://openalex.org/W2906857865","https://openalex.org/W2908415659","https://openalex.org/W2934220040","https://openalex.org/W2951091216","https://openalex.org/W2953806257","https://openalex.org/W2958859250","https://openalex.org/W2964736732","https://openalex.org/W2976143231","https://openalex.org/W2979049134","https://openalex.org/W2997564832","https://openalex.org/W3005809714","https://openalex.org/W3006028428","https://openalex.org/W3015439817","https://openalex.org/W3015952708","https://openalex.org/W3026861580","https://openalex.org/W3029242861","https://openalex.org/W3080408800","https://openalex.org/W3083406432","https://openalex.org/W3127298239","https://openalex.org/W3128441274","https://openalex.org/W3149078497","https://openalex.org/W3168436232","https://openalex.org/W3203393125","https://openalex.org/W4223952669","https://openalex.org/W4224233549","https://openalex.org/W4285013349","https://openalex.org/W4306943994","https://openalex.org/W4318671895","https://openalex.org/W4390537453","https://openalex.org/W4403948427","https://openalex.org/W4404286862"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-06-25T08:15:23.626066","created_date":"2026-05-15T00:00:00"}