{"id":"https://openalex.org/W1965957440","doi":"https://doi.org/10.1021/ci400020a","title":"An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs","display_name":"An Extensive and Diverse Set of Molecular Overlays for the Validation of Pharmacophore Programs","publication_year":2013,"publication_date":"2013-04-08","ids":{"openalex":"https://openalex.org/W1965957440","doi":"https://doi.org/10.1021/ci400020a","mag":"1965957440","pmid":"https://pubmed.ncbi.nlm.nih.gov/23565904"},"language":"en","primary_location":{"id":"doi:10.1021/ci400020a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400020a","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/A5030577168","display_name":"Ilenia Giangreco","orcid":"https://orcid.org/0000-0002-3345-0230"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Ilenia Giangreco","raw_affiliation_strings":["AstraZeneca, Mereside, Alderley Park, Macclesfield\rSK10 4TG, United Kingdom","AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, United Kingdom. ilenia.giangreco@astrazeneca.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield\rSK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]},{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, United Kingdom. ilenia.giangreco@astrazeneca.com","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077475197","display_name":"David A. Cosgrove","orcid":null},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David A. Cosgrove","raw_affiliation_strings":["AstraZeneca, Mereside, Alderley Park, Macclesfield\rSK10 4TG, United Kingdom","AstraZeneca, Mereside, Alderley Park, Macclesfield#R#SK10 4TG, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield\rSK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]},{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield#R#SK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058181236","display_name":"Martin J. Packer","orcid":"https://orcid.org/0000-0002-2457-2703"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Martin J. Packer","raw_affiliation_strings":["AstraZeneca, Mereside, Alderley Park, Macclesfield\rSK10 4TG, United Kingdom","AstraZeneca, Mereside, Alderley Park, Macclesfield#R#SK10 4TG, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield\rSK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]},{"raw_affiliation_string":"AstraZeneca, Mereside, Alderley Park, Macclesfield#R#SK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5030577168"],"corresponding_institution_ids":["https://openalex.org/I105036370"],"apc_list":null,"apc_paid":null,"fwci":2.2347,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.87167875,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"53","issue":"4","first_page":"852","last_page":"866"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9976999759674072,"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":0.9976999759674072,"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":0.9722999930381775,"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/T13326","display_name":"Biochemical and Structural Characterization","score":0.9569000005722046,"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/pharmacophore","display_name":"Pharmacophore","score":0.978533923625946},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.8551974296569824},{"id":"https://openalex.org/keywords/overlay","display_name":"Overlay","score":0.6686465740203857},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6540659666061401},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6518238186836243},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.5806263089179993},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.48613664507865906},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.44605591893196106},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.44034022092819214},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.3398066759109497},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.33796659111976624},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2714538276195526},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.25912290811538696},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21325120329856873},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18447723984718323},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.13337013125419617},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1137130856513977},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.07549348473548889}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.978533923625946},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.8551974296569824},{"id":"https://openalex.org/C136085584","wikidata":"https://www.wikidata.org/wiki/Q910289","display_name":"Overlay","level":2,"score":0.6686465740203857},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6540659666061401},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6518238186836243},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.5806263089179993},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.48613664507865906},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.44605591893196106},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.44034022092819214},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.3398066759109497},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.33796659111976624},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2714538276195526},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.25912290811538696},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21325120329856873},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18447723984718323},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.13337013125419617},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1137130856513977},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.07549348473548889},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001419","descriptor_name":"Bacteria","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":"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":"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":"D010944","descriptor_name":"Plants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010944","descriptor_name":"Plants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010944","descriptor_name":"Plants","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400020a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400020a","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:23565904","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23565904","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320314605","display_name":"Astex Pharmaceuticals","ror":"https://ror.org/05fx1fs38"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1491938055","https://openalex.org/W1575639801","https://openalex.org/W1965607248","https://openalex.org/W1982441109","https://openalex.org/W1982797808","https://openalex.org/W1983194490","https://openalex.org/W1992041755","https://openalex.org/W1995746750","https://openalex.org/W1995852445","https://openalex.org/W1999491936","https://openalex.org/W2011953761","https://openalex.org/W2021193002","https://openalex.org/W2023530341","https://openalex.org/W2027423337","https://openalex.org/W2030679318","https://openalex.org/W2030841140","https://openalex.org/W2032776374","https://openalex.org/W2039047003","https://openalex.org/W2039709045","https://openalex.org/W2046311259","https://openalex.org/W2070756053","https://openalex.org/W2075186867","https://openalex.org/W2090971258","https://openalex.org/W2114763268","https://openalex.org/W2120138074","https://openalex.org/W2127648442","https://openalex.org/W2135732933","https://openalex.org/W2148950790","https://openalex.org/W2154139219","https://openalex.org/W2156541640"],"related_works":["https://openalex.org/W2090630809","https://openalex.org/W2106612397","https://openalex.org/W4387804157","https://openalex.org/W2518314460","https://openalex.org/W2589205199","https://openalex.org/W2119891507","https://openalex.org/W2089869950","https://openalex.org/W2047544230","https://openalex.org/W4200034545","https://openalex.org/W1998924981"],"abstract_inverted_index":{"The":[0,45,110],"pharmacophore":[1,196,238],"hypothesis":[2],"plays":[3],"a":[4,40,126,131,163,203,236],"central":[5],"role":[6],"in":[7,49,118,245],"both":[8],"the":[9,22,30,87,96,101,119,138,150,187,195,246,256,274,284,288],"design":[10,31],"and":[11,27,106,115,179,209,213,270],"optimization":[12],"of":[13,25,32,43,47,98,100,113,149,189,206,211,287],"drug-like":[14],"ligands.":[15],"Pharmacophore":[16],"patterns":[17],"are":[18],"invoked":[19],"to":[20,28,55,60,76,104,124,153,177,222],"explain":[21],"binding":[23],"affinity":[24,38,52],"ligands":[26,62],"enable":[29],"chemically":[33],"distinct":[34,156],"scaffolds":[35],"that":[36,58,216,248],"show":[37],"for":[39,194,228,235,280],"protein":[41,116,165,268],"target":[42],"interest.":[44],"importance":[46],"pharmacophores":[48],"rationalizing":[50],"ligand":[51,78,83,157],"has":[53],"led":[54],"numerous":[56],"algorithms":[57,70],"seek":[59],"overlay":[61,84,128,158,166,184],"based":[63],"on":[64,186],"their":[65],"pharmacophoric":[66],"features.":[67],"All":[68],"such":[69],"must":[71],"be":[72,220,278],"validated":[73],"with":[74,261,265],"respect":[75],"known":[77,102],"overlays,":[79],"usually":[80],"by":[81],"extracting":[82],"sets":[85],"from":[86,107,171,283],"Protein":[88],"Data":[89,291],"Bank":[90],"(PDB).":[91],"This":[92],"validation":[93,133],"step":[94],"creates":[95],"problem":[97],"which":[99,108,168,175,229],"overlays":[103,215],"select":[105],"proteins.":[109],"large":[111],"number":[112],"structures":[114,263],"families":[117],"PDB":[120,152,257],"makes":[121],"it":[122,249],"difficult":[123],"establish":[125],"definitive":[127],"set;":[129],"as":[130,224,226],"result,":[132],"studies":[134],"have":[135,143,161,181],"rarely":[136],"employed":[137],"same":[139],"data":[140,200,275],"sets.":[141,159],"We":[142,160,241],"therefore":[144],"undertaken":[145],"an":[146],"exhaustive":[147],"analysis":[148],"RCSB":[151],"identify":[154],"121":[155],"defined":[162],"robust":[164],"protocol,":[167],"is":[169,231,258],"free":[170,281],"subjective":[172],"interpretation":[173],"over":[174],"residues":[176],"include,":[178],"we":[180],"analyzed":[182],"each":[183],"set":[185,201,244,276],"basis":[188],"whether":[190],"they":[191],"provide":[192,242],"evidence":[193,234],"hypothesis.":[197],"Our":[198],"final":[199],"spans":[202],"broad":[204],"range":[205],"structural":[207],"types":[208],"degrees":[210],"difficulty":[212],"includes":[214],"any":[217],"algorithm":[218],"should":[219],"able":[221],"reproduce,":[223],"well":[225],"some":[227],"there":[230],"very":[232],"weak":[233],"conserved":[237],"at":[239,253],"all.":[240],"this":[243],"hope":[247],"will":[250,277],"prove":[251],"definitive,":[252],"least":[254],"until":[255],"greatly":[259],"enriched":[260],"further":[262],"or":[264],"radically":[266],"different":[267],"folds":[269],"families.":[271],"Upon":[272],"publication,":[273],"available":[279],"download":[282],"Web":[285],"site":[286],"Cambridge":[289],"Crystallographic":[290],"Centre.":[292]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2025-10-10T00:00:00"}