{"id":"https://openalex.org/W2025703481","doi":"https://doi.org/10.1007/s10822-010-9375-z","title":"Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an example","display_name":"Fragment-guided approach to incorporating structural information into a CoMFA study: BACE-1 as an example","publication_year":2010,"publication_date":"2010-07-26","ids":{"openalex":"https://openalex.org/W2025703481","doi":"https://doi.org/10.1007/s10822-010-9375-z","mag":"2025703481","pmid":"https://pubmed.ncbi.nlm.nih.gov/20661764"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-010-9375-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9375-z","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/A5058820649","display_name":"L\u00edvia B. Salum","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"L\u00edvia Barros Salum","raw_affiliation_strings":["Instituto de F\u00edsica de S\u00e3o Carlos, Centro de Biotecnologia Molecular Estrutural, Universidade de S\u00e3o Paulo, Av. Trabalhador s\u00e3o-carlense 400, S\u00e3o Carlos-SP 13560-970, Brazil"],"affiliations":[{"raw_affiliation_string":"Instituto de F\u00edsica de S\u00e3o Carlos, Centro de Biotecnologia Molecular Estrutural, Universidade de S\u00e3o Paulo, Av. Trabalhador s\u00e3o-carlense 400, S\u00e3o Carlos-SP 13560-970, Brazil","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024498875","display_name":"Napole\u00e3o Fonseca Valadares","orcid":"https://orcid.org/0000-0002-6251-7342"},"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":"Napole\u00e3o Fonseca Valadares","raw_affiliation_strings":["Instituto de F\u00edsica de S\u00e3o Carlos, Centro de Biotecnologia Molecular Estrutural, Universidade de S\u00e3o Paulo, Av. Trabalhador s\u00e3o-carlense 400, S\u00e3o Carlos-SP, 13560-970, Brazil","Centro de Biotecnologia Molecular Estrutural, Universidade de S\u00e3o Paulo"],"affiliations":[{"raw_affiliation_string":"Instituto de F\u00edsica de S\u00e3o Carlos, Centro de Biotecnologia Molecular Estrutural, Universidade de S\u00e3o Paulo, Av. Trabalhador s\u00e3o-carlense 400, S\u00e3o Carlos-SP, 13560-970, Brazil","institution_ids":["https://openalex.org/I17974374"]},{"raw_affiliation_string":"Centro de Biotecnologia Molecular Estrutural, Universidade de S\u00e3o Paulo","institution_ids":["https://openalex.org/I17974374"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5058820649"],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.7549,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.89903021,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"24","issue":"10","first_page":"803","last_page":"817"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"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"}},"topics":[{"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9965000152587891,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9947999715805054,"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/context","display_name":"Context (archaeology)","score":0.6715427041053772},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6687796711921692},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.6167293787002563},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.604582667350769},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5778596997261047},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5016472339630127},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5010673999786377},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.48375821113586426},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.45364922285079956},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.41476088762283325},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.37147122621536255},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3609403371810913},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.35169216990470886},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3206062912940979},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2040705680847168},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.19724780321121216},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.15750625729560852},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.154995858669281},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.145328551530838}],"concepts":[{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.6715427041053772},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6687796711921692},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.6167293787002563},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.604582667350769},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5778596997261047},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5016472339630127},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5010673999786377},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.48375821113586426},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.45364922285079956},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.41476088762283325},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.37147122621536255},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3609403371810913},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.35169216990470886},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3206062912940979},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2040705680847168},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.19724780321121216},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.15750625729560852},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.154995858669281},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.145328551530838},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"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":"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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","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":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":"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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-010-9375-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9375-z","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:20661764","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20661764","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},{"id":"pmh:oai:www.producao.usp.br:BDPI/30159","is_oa":false,"landing_page_url":"http://producao.usp.br/handle/BDPI/30159","pdf_url":null,"source":{"id":"https://openalex.org/S4306401373","display_name":"Scientific Electronic Library Online (S\u00e3o Paulo Research Foundation, Latin American and Caribbean Center on Health Sciences Information, Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2982035970","host_organization_name":"Costa Rican Department of Social Security","host_organization_lineage":["https://openalex.org/I2982035970"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W255996521","https://openalex.org/W1596429639","https://openalex.org/W1596984737","https://openalex.org/W1854324009","https://openalex.org/W1965612834","https://openalex.org/W1966992349","https://openalex.org/W1978818669","https://openalex.org/W1980825524","https://openalex.org/W1982551739","https://openalex.org/W1983475717","https://openalex.org/W1994693522","https://openalex.org/W1997068236","https://openalex.org/W2011480702","https://openalex.org/W2017043087","https://openalex.org/W2020265146","https://openalex.org/W2022649344","https://openalex.org/W2025503238","https://openalex.org/W2026610312","https://openalex.org/W2032245355","https://openalex.org/W2034998435","https://openalex.org/W2045391529","https://openalex.org/W2049632243","https://openalex.org/W2051655433","https://openalex.org/W2058220696","https://openalex.org/W2058651322","https://openalex.org/W2062236268","https://openalex.org/W2063060349","https://openalex.org/W2068857365","https://openalex.org/W2073150707","https://openalex.org/W2087661061","https://openalex.org/W2092875181","https://openalex.org/W2094085730","https://openalex.org/W2095691435","https://openalex.org/W2096410114","https://openalex.org/W2100307248","https://openalex.org/W2103440561","https://openalex.org/W2128203693","https://openalex.org/W2146108422","https://openalex.org/W2152681246","https://openalex.org/W2155237226","https://openalex.org/W2157359173","https://openalex.org/W2159223294","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W585106548","https://openalex.org/W2605185882","https://openalex.org/W2238164991","https://openalex.org/W3187012865","https://openalex.org/W2080075000","https://openalex.org/W2083497194","https://openalex.org/W2033669961","https://openalex.org/W2092215329","https://openalex.org/W2000912523"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
