{"id":"https://openalex.org/W2054443504","doi":"https://doi.org/10.1021/ci500555g","title":"Computer-Aided Structure-Based Design of Multitarget Leads for Alzheimer\u2019s Disease","display_name":"Computer-Aided Structure-Based Design of Multitarget Leads for Alzheimer\u2019s Disease","publication_year":2014,"publication_date":"2014-12-07","ids":{"openalex":"https://openalex.org/W2054443504","doi":"https://doi.org/10.1021/ci500555g","mag":"2054443504","pmid":"https://pubmed.ncbi.nlm.nih.gov/25483751"},"language":"en","primary_location":{"id":"doi:10.1021/ci500555g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500555g","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/11586/67903","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5044502946","display_name":"Jos\u00e9 Lu\u00eds Dom\u00ednguez\u2010Garc\u00eda","orcid":"https://orcid.org/0000-0002-0483-995X"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Jos\u00e9 L. Dom\u00ednguez","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","Departamento de Quimica Organica, Facultad de Quimica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]},{"raw_affiliation_string":"Departamento de Quimica Organica, Facultad de Quimica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079066840","display_name":"Fernando Fern\u00e1ndez\u2010Nieto","orcid":null},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I4210111807","display_name":"Center for Research in Molecular Medicine and Chronic Diseases","ror":"https://ror.org/0280bnq76","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210111807"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Fernando Fern\u00e1ndez-Nieto","raw_affiliation_strings":["Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I4210111807","https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018243559","display_name":"Mari\u00e1n Castro","orcid":"https://orcid.org/0000-0002-4732-1966"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Marian Castro","raw_affiliation_strings":["Departamento de Farmacolog\u00eda, Instituto de Farmacia Industrial, Centro de Investigaci\u00f3n en Medicina Molecular y Enfermedades Cr\u00f3nicas (CIMUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Farmacolog\u00eda, Instituto de Farmacia Industrial, Centro de Investigaci\u00f3n en Medicina Molecular y Enfermedades Cr\u00f3nicas (CIMUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051548402","display_name":"Marco Catto","orcid":"https://orcid.org/0000-0002-8411-304X"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Marco Catto","raw_affiliation_strings":["Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, 70125 Bari, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, 70125 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063809373","display_name":"M. Rita Paleo","orcid":"https://orcid.org/0000-0002-0095-3931"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I4210111807","display_name":"Center for Research in Molecular Medicine and Chronic Diseases","ror":"https://ror.org/0280bnq76","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210111807"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"M. Rita Paleo","raw_affiliation_strings":["Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I4210111807","https://openalex.org/I200284239"]},{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085581734","display_name":"Silvia Porto","orcid":null},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I4210111807","display_name":"Center for Research in Molecular Medicine and Chronic Diseases","ror":"https://ror.org/0280bnq76","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210111807"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Silvia Porto","raw_affiliation_strings":["Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I4210111807","https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091283150","display_name":"F. Javier Sardina","orcid":"https://orcid.org/0000-0002-6758-0068"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I4210111807","display_name":"Center for Research in Molecular Medicine and Chronic Diseases","ror":"https://ror.org/0280bnq76","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210111807"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"F. Javier Sardina","raw_affiliation_strings":["Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3gica y Materiales Moleculares (CIQUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I4210111807","https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058712463","display_name":"Jos\u00e9 Brea","orcid":"https://orcid.org/0000-0002-5523-1979"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 M. Brea","raw_affiliation_strings":["Departamento de Farmacolog\u00eda, Instituto de Farmacia Industrial, Centro de Investigaci\u00f3n en Medicina Molecular y Enfermedades Cr\u00f3nicas (CIMUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Farmacolog\u00eda, Instituto de Farmacia Industrial, Centro de Investigaci\u00f3n en Medicina Molecular y Enfermedades Cr\u00f3nicas (CIMUS), Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087208103","display_name":"Angelo Carotti","orcid":null},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Angelo Carotti","raw_affiliation_strings":["Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, 70125 Bari, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, 70125 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066512500","display_name":"M. Carmen Villaverde","orcid":"https://orcid.org/0000-0002-1627-3703"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"M. Carmen Villaverde","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091641932","display_name":"Fredy Sussman","orcid":"https://orcid.org/0000-0003-0189-6307"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Fredy Sussman","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain","institution_ids":["https://openalex.org/I200284239"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5044502946"],"corresponding_institution_ids":["https://openalex.org/I200284239"],"apc_list":null,"apc_paid":null,"fwci":5.811,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.9605438,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"55","issue":"1","first_page":"135","last_page":"148"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":1.0,"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"}},{"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/T13124","display_name":"Chemical synthesis and alkaloids","score":0.9944999814033508,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7580723762512207},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5877688527107239},{"id":"https://openalex.org/keywords/cholinergic","display_name":"Cholinergic","score":0.5561175346374512},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5152323842048645},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.4531533718109131},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.44577574729919434},{"id":"https://openalex.org/keywords/amyloid","display_name":"Amyloid (mycology)","score":0.4390332102775574},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.42123210430145264},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.36849647760391235},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.33240944147109985},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.31287968158721924},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.28835809230804443},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2752060294151306},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.22116729617118835}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7580723762512207},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5877688527107239},{"id":"https://openalex.org/C22885893","wikidata":"https://www.wikidata.org/wiki/Q4862743","display_name":"Cholinergic","level":2,"score":0.5561175346374512},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5152323842048645},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.4531533718109131},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.44577574729919434},{"id":"https://openalex.org/C2777633098","wikidata":"https://www.wikidata.org/wiki/Q2736051","display_name":"Amyloid (mycology)","level":2,"score":0.4390332102775574},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42123210430145264},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.36849647760391235},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.33240944147109985},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.31287968158721924},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.28835809230804443},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2752060294151306},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.22116729617118835},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002227","descriptor_name":"Carbazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002227","descriptor_name":"Carbazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002227","descriptor_name":"Carbazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002227","descriptor_name":"Carbazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002227","descriptor_name":"Carbazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002227","descriptor_name":"Carbazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016229","descriptor_name":"Amyloid beta-Peptides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","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":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci500555g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500555g","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:25483751","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25483751","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:dnet:minerva_____::193d05e906fc57ee73826ece310ad6ee","is_oa":false,"landing_page_url":"http://hdl.handle.net/10347/16986","pdf_url":null,"source":{"id":"https://openalex.org/S4306402641","display_name":"LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Cient\u00edficas)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4383465926","host_organization_name":"LA Referencia","host_organization_lineage":["https://openalex.org/I4383465926"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:ricerca.uniba.it:11586/67903","is_oa":true,"landing_page_url":"http://hdl.handle.net/11586/67903","pdf_url":null,"source":{"id":"https://openalex.org/S4377196296","display_name":"CINECA IRIS Institutional Research Information System (University of Bari Aldo Moro)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5561750","host_organization_name":"University of Bari Aldo Moro","host_organization_lineage":["https://openalex.org/I5561750"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"pmh:oai:ricerca.uniba.it:11586/67903","is_oa":true,"landing_page_url":"http://hdl.handle.net/11586/67903","pdf_url":null,"source":{"id":"https://openalex.org/S4377196296","display_name":"CINECA IRIS Institutional Research Information System (University of Bari Aldo Moro)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5561750","host_organization_name":"University of Bari Aldo Moro","host_organization_lineage":["https://openalex.org/I5561750"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[{"score":0.6100000143051147,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G2677712599","display_name":null,"funder_award_id":"10CSA209063PR","funder_id":"https://openalex.org/F4320326655","funder_display_name":"Xunta de Galicia"},{"id":"https://openalex.org/G6629335042","display_name":null,"funder_award_id":"2007/085","funder_id":"https://openalex.org/F4320326655","funder_display_name":"Xunta de Galicia"},{"id":"https://openalex.org/G7605095605","display_name":null,"funder_award_id":"CTQ2011-22436","funder_id":"https://openalex.org/F4320321837","funder_display_name":"Ministerio de Econom\u00eda y Competitividad"}],"funders":[{"id":"https://openalex.org/F4320321837","display_name":"Ministerio de Econom\u00eda y Competitividad","ror":"https://ror.org/034900433"},{"id":"https://openalex.org/F4320326655","display_name":"Xunta de Galicia","ror":"https://ror.org/0181xnw06"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W24958174","https://openalex.org/W1605578858","https://openalex.org/W1854324009","https://openalex.org/W1964662263","https://openalex.org/W1973191530","https://openalex.org/W1973479349","https://openalex.org/W1980551579","https://openalex.org/W1981793913","https://openalex.org/W1988437166","https://openalex.org/W1993753711","https://openalex.org/W2004866439","https://openalex.org/W2025563134","https://openalex.org/W2030283639","https://openalex.org/W2032602280","https://openalex.org/W2038896140","https://openalex.org/W2042071104","https://openalex.org/W2044497119","https://openalex.org/W2046159507","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2059163911","https://openalex.org/W2071326113","https://openalex.org/W2074232920","https://openalex.org/W2079219702","https://openalex.org/W2081648576","https://openalex.org/W2081899896","https://openalex.org/W2083219790","https://openalex.org/W2084107396","https://openalex.org/W2085130633","https://openalex.org/W2089835787","https://openalex.org/W2091202796","https://openalex.org/W2092737470","https://openalex.org/W2098437204","https://openalex.org/W2099001405","https://openalex.org/W2099853010","https://openalex.org/W2100307248","https://openalex.org/W2105259065","https://openalex.org/W2122294662","https://openalex.org/W2128671521","https://openalex.org/W2129267808","https://openalex.org/W2138057278","https://openalex.org/W2148161164","https://openalex.org/W2149098307","https://openalex.org/W2162166182","https://openalex.org/W2171138378","https://openalex.org/W2171913818","https://openalex.org/W4253305534"],"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":{"Alzheimer's":[0],"disease":[1,47],"is":[2],"a":[3,21,70,75,78,96,115,124,136,143,171,213,219,230],"neurodegenerative":[4],"pathology":[5],"with":[6,83],"unmet":[7],"clinical":[8],"needs.":[9],"A":[10],"highly":[11],"desirable":[12],"approach":[13],"to":[14,19,27,51,106,130,141,170,218],"this":[15],"syndrome":[16],"would":[17],"be":[18],"find":[20],"single":[22],"lead":[23],"that":[24,35,86,138,148,176,185,215,226],"could":[25,228],"bind":[26],"some":[28],"or":[29],"all":[30],"of":[31,64,80,92,98,126,145,163,174,199,221],"the":[32,38,41,53,57,61,65,84,89,110,132,154,186,234],"selected":[33],"biomolecules":[34],"participate":[36],"in":[37,60,104,157],"amyloid":[39,204,223],"cascade,":[40],"most":[42],"accepted":[43],"route":[44],"for":[45,88,117,153,192,209],"Alzheimer":[46],"genesis.":[48],"In":[49],"order":[50,105],"circumvent":[52],"challenge":[54],"posed":[55],"by":[56,194],"sizable":[58],"differences":[59],"binding":[62],"sites":[63],"molecular":[66,101],"targets,":[67],"we":[68,128],"propose":[69],"computer-assisted":[71],"protocol":[72,168],"based":[73,165],"on":[74,166],"pharmacophore":[76],"and":[77,100,113,134,179,201,207,211],"set":[79,144,173],"required":[81],"interactions":[82],"targets":[85,156],"allows":[87],"automated":[90],"screening":[91],"candidates.":[93],"We":[94],"used":[95],"combination":[97],"docking":[99],"dynamics":[102],"protocols":[103],"discard":[107],"nonbinders,":[108],"optimize":[109],"best":[111],"candidates,":[112],"provide":[114,123],"rationale":[116],"their":[118],"potential":[119],"as":[120],"inhibitors.":[121],"To":[122],"proof":[125],"concept,":[127],"proceeded":[129],"screen":[131],"literature":[133],"databases,":[135],"task":[137],"allowed":[139],"us":[140,217],"identify":[142],"carbazole-containing":[146],"compounds":[147],"initially":[149],"showed":[150],"affinity":[151,208],"only":[152],"cholinergic":[155,235],"our":[158,167],"experimental":[159],"assays.":[160],"Two":[161],"cycles":[162],"design":[164],"led":[169,216],"new":[172],"analogues":[175],"were":[177],"synthesized":[178],"assayed.":[180],"The":[181],"assay":[182],"results":[183],"revealed":[184],"designed":[187],"inhibitors":[188,225],"had":[189],"improved":[190],"affinities":[191],"BACE-1":[193],"more":[195],"than":[196],"3":[197],"orders":[198],"magnitude":[200],"also":[202,227],"displayed":[203],"aggregation":[205],"inhibition":[206],"AChE":[210],"BuChE,":[212],"result":[214],"group":[220],"multitarget":[222],"cascade":[224],"have":[229],"positive":[231],"effect":[232],"at":[233],"level.":[236]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":12},{"year":2015,"cited_by_count":2}],"updated_date":"2026-04-29T09:16:38.111599","created_date":"2025-10-10T00:00:00"}