{"id":"https://openalex.org/W2075049412","doi":"https://doi.org/10.1021/ci800386v","title":"Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors","display_name":"Hybrid Structure-Based Virtual Screening Protocol for the Identification of Novel BACE1 Inhibitors","publication_year":2009,"publication_date":"2009-02-13","ids":{"openalex":"https://openalex.org/W2075049412","doi":"https://doi.org/10.1021/ci800386v","mag":"2075049412","pmid":"https://pubmed.ncbi.nlm.nih.gov/19434899"},"language":"en","primary_location":{"id":"doi:10.1021/ci800386v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800386v","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5036989139","display_name":"Ramachandran Vijayan","orcid":"https://orcid.org/0000-0001-5788-5282"},"institutions":[{"id":"https://openalex.org/I160344538","display_name":"Indian Institute of Chemical Biology","ror":"https://ror.org/01kh0x418","country_code":"IN","type":"facility","lineage":["https://openalex.org/I160344538","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"R. S. K Vijayan","raw_affiliation_strings":["Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India","institution_ids":["https://openalex.org/I160344538"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113214050","display_name":"M. Prabu","orcid":null},"institutions":[{"id":"https://openalex.org/I160344538","display_name":"Indian Institute of Chemical Biology","ror":"https://ror.org/01kh0x418","country_code":"IN","type":"facility","lineage":["https://openalex.org/I160344538","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"M. Prabu","raw_affiliation_strings":["Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India","institution_ids":["https://openalex.org/I160344538"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034743915","display_name":"Nahren Manuel Mascarenhas","orcid":"https://orcid.org/0000-0001-7707-2764"},"institutions":[{"id":"https://openalex.org/I160344538","display_name":"Indian Institute of Chemical Biology","ror":"https://ror.org/01kh0x418","country_code":"IN","type":"facility","lineage":["https://openalex.org/I160344538","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Nahren Manuel Mascarenhas","raw_affiliation_strings":["Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India","institution_ids":["https://openalex.org/I160344538"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052277178","display_name":"Nanda Ghoshal","orcid":null},"institutions":[{"id":"https://openalex.org/I160344538","display_name":"Indian Institute of Chemical Biology","ror":"https://ror.org/01kh0x418","country_code":"IN","type":"facility","lineage":["https://openalex.org/I160344538","https://openalex.org/I2799351866","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Nanda Ghoshal","raw_affiliation_strings":["Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India"],"affiliations":[{"raw_affiliation_string":"Structural Biology and Bioinformatics Division, Indian Institute of Chemical Biology (A unit of CSIR), Kolkata 700032, India","institution_ids":["https://openalex.org/I160344538"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5036989139"],"corresponding_institution_ids":["https://openalex.org/I160344538"],"apc_list":null,"apc_paid":null,"fwci":2.3995,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.88491872,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"49","issue":"3","first_page":"647","last_page":"657"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9970999956130981,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9857000112533569,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.9304106831550598},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7541015148162842},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7076669335365295},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.6085669994354248},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5707566142082214},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5242631435394287},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2652240991592407},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15600579977035522},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12354898452758789}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.9304106831550598},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7541015148162842},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7076669335365295},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.6085669994354248},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5707566142082214},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5242631435394287},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2652240991592407},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15600579977035522},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12354898452758789},{"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":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016282","descriptor_name":"Aspartic Acid Endopeptidases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800386v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800386v","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:19434899","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19434899","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.4300000071525574,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1582109070","https://openalex.org/W1605578858","https://openalex.org/W1967742674","https://openalex.org/W1972012989","https://openalex.org/W1972148009","https://openalex.org/W1977467384","https://openalex.org/W1983304433","https://openalex.org/W1986568494","https://openalex.org/W1988111902","https://openalex.org/W1989607398","https://openalex.org/W2009095974","https://openalex.org/W2012084558","https://openalex.org/W2014123957","https://openalex.org/W2015080758","https://openalex.org/W2027065525","https://openalex.org/W2032920422","https://openalex.org/W2035292911","https://openalex.org/W2040496005","https://openalex.org/W2043604722","https://openalex.org/W2046468487","https://openalex.org/W2048316372","https://openalex.org/W2050456292","https://openalex.org/W2052030759","https://openalex.org/W2052955913","https://openalex.org/W2070887142","https://openalex.org/W2071717945","https://openalex.org/W2072682248","https://openalex.org/W2075186867","https://openalex.org/W2077467335","https://openalex.org/W2077467665","https://openalex.org/W2079391392","https://openalex.org/W2083445277","https://openalex.org/W2085822586","https://openalex.org/W2093680874","https://openalex.org/W2095501702","https://openalex.org/W2096864392","https://openalex.org/W2097420030","https://openalex.org/W2102475066","https://openalex.org/W2105900919","https://openalex.org/W2127760066","https://openalex.org/W2133019124","https://openalex.org/W2135732933","https://openalex.org/W2141609693","https://openalex.org/W2149036030","https://openalex.org/W2162815565","https://openalex.org/W2208203352","https://openalex.org/W2704666864"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2027065525","https://openalex.org/W2750247885","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2093426296"],"abstract_inverted_index":{"BACE1,":[0],"also":[1],"called":[2],"beta-secretase":[3],"or":[4],"memapsin":[5],"2,":[6],"is":[7],"an":[8,71],"extensively":[9],"studied":[10],"aspartic":[11],"protease,":[12],"involved":[13],"in":[14,85,174],"etiopathogenesis":[15],"and":[16,55],"progression":[17],"of":[18,63,79,95,100,135,139,146,166],"Alzheimer's":[19],"disease":[20],"(AD).":[21],"We":[22],"report":[23],"herein":[24],"a":[25,93,128],"modified":[26],"structure-based":[27,45,56],"virtual":[28,40,46],"screening":[29,41,47,129],"protocol":[30,48],"that":[31,49,144],"augments":[32],"the":[33,61,101,136,140,147,164],"lead":[34],"identification":[35,62],"process":[36],"against":[37,116],"BACE1":[38,154],"during":[39],"endeavors.":[42],"A":[43],"hybrid":[44],"incorporates":[50],"elements":[51],"from":[52,127,159],"both":[53],"ligand-based":[54],"techniques":[57],"was":[58,89,114],"used":[59,90],"for":[60,120,153],"prospective":[64],"small":[65],"molecule":[66],"inhibitors.":[67],"Virtual":[68],"screening,":[69],"using":[70],"active-site-derived":[72],"pharmacophore,":[73],"followed":[74],"by":[75],"ROCS":[76],"(rapid":[77],"overlay":[78],"chemical":[80],"structures)-based":[81],"GOLD":[82,103],"(genetic":[83],"optimization":[84],"ligand":[86],"docking)":[87],"docking":[88,104,118,168,172],"to":[91,123],"identify":[92],"library":[94],"focused":[96],"candidates.":[97],"The":[98,156],"efficacy":[99],"ROCS-based":[102],"method":[105],"together":[106],"with":[107],"our":[108,160,167],"customized":[109],"weighted":[110],"consensus":[111],"scoring":[112],"function":[113],"evaluated":[115],"conventional":[117,171],"methods":[119,173],"its":[121],"ability":[122],"discern":[124],"true":[125],"positives":[126],"library.":[130],"An":[131],"in-depth":[132],"structural":[133],"analysis":[134],"binding":[137],"mode":[138],"top-ranking":[141],"molecules":[142],"reveals":[143],"emulation":[145],"curial":[148],"interaction":[149],"patterns":[150],"deemed":[151],"necessary":[152],"inhibition.":[155],"results":[157],"obtained":[158],"validation":[161],"study":[162],"ensure":[163],"superiority":[165],"methodology":[169],"over":[170],"yielding":[175],"higher":[176],"enrichment":[177],"rates.":[178]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}