{"id":"https://openalex.org/W4392384753","doi":"https://doi.org/10.1021/acs.jcim.3c01674","title":"Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery","display_name":"Exploiting Vector Pattern Diversity of Molecular Scaffolds for Cheminformatics Tasks in Drug Discovery","publication_year":2024,"publication_date":"2024-03-04","ids":{"openalex":"https://openalex.org/W4392384753","doi":"https://doi.org/10.1021/acs.jcim.3c01674","pmid":"https://pubmed.ncbi.nlm.nih.gov/38437714"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01674","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01674","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/A5050073978","display_name":"Daniela Dolciami","orcid":"https://orcid.org/0000-0001-6532-1671"},"institutions":[{"id":"https://openalex.org/I4210122598","display_name":"BenevolentAI (United Kingdom)","ror":"https://ror.org/02z480994","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122598"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Daniela Dolciami","raw_affiliation_strings":["BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K","institution_ids":["https://openalex.org/I4210122598"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068516736","display_name":"Robert M. Ziolek","orcid":"https://orcid.org/0000-0003-4011-9658"},"institutions":[{"id":"https://openalex.org/I4210122598","display_name":"BenevolentAI (United Kingdom)","ror":"https://ror.org/02z480994","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122598"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robert M. Ziolek","raw_affiliation_strings":["BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K","institution_ids":["https://openalex.org/I4210122598"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101879560","display_name":"Daniel W. Davies","orcid":"https://orcid.org/0000-0003-4094-5992"},"institutions":[{"id":"https://openalex.org/I4210122598","display_name":"BenevolentAI (United Kingdom)","ror":"https://ror.org/02z480994","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122598"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Daniel W. Davies","raw_affiliation_strings":["BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K","institution_ids":["https://openalex.org/I4210122598"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018097687","display_name":"Michael D. Carter","orcid":"https://orcid.org/0000-0003-3964-9790"},"institutions":[{"id":"https://openalex.org/I4210122598","display_name":"BenevolentAI (United Kingdom)","ror":"https://ror.org/02z480994","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122598"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Michael Carter","raw_affiliation_strings":["BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K","institution_ids":["https://openalex.org/I4210122598"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016688442","display_name":"N. Yi Mok","orcid":null},"institutions":[{"id":"https://openalex.org/I4210122598","display_name":"BenevolentAI (United Kingdom)","ror":"https://ror.org/02z480994","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122598"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"N. Yi Mok","raw_affiliation_strings":["BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K"],"raw_orcid":"https://orcid.org/0000-0002-2827-3735","affiliations":[{"raw_affiliation_string":"BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K","institution_ids":["https://openalex.org/I4210122598"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081772269","display_name":"Richard Sherhod","orcid":"https://orcid.org/0009-0005-7879-4095"},"institutions":[{"id":"https://openalex.org/I4210122598","display_name":"BenevolentAI (United Kingdom)","ror":"https://ror.org/02z480994","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210122598"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Richard Sherhod","raw_affiliation_strings":["BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K"],"raw_orcid":"https://orcid.org/0009-0005-7879-4095","affiliations":[{"raw_affiliation_string":"BenevolentAI, 4-8 Maple Street, London W1T 5HD, U.K","institution_ids":["https://openalex.org/I4210122598"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5016688442","https://openalex.org/A5081772269","https://openalex.org/A5101879560"],"corresponding_institution_ids":["https://openalex.org/I4210122598"],"apc_list":null,"apc_paid":null,"fwci":2.7656,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.90809383,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"64","issue":"6","first_page":"1966","last_page":"1974"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.991100013256073,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9807000160217285,"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/cheminformatics","display_name":"Cheminformatics","score":0.8575686812400818},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.7134813070297241},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.624908447265625},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6151921153068542},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.5487091541290283},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5381563305854797},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4796348214149475},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4597606360912323},{"id":"https://openalex.org/keywords/diversity","display_name":"Diversity (politics)","score":0.434924840927124},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.42012763023376465},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36919447779655457},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34805434942245483},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.32554739713668823},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.24917790293693542}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.8575686812400818},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7134813070297241},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.624908447265625},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6151921153068542},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5487091541290283},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5381563305854797},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4796348214149475},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4597606360912323},{"id":"https://openalex.org/C2781316041","wikidata":"https://www.wikidata.org/wiki/Q1230584","display_name":"Diversity (politics)","level":2,"score":0.434924840927124},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.42012763023376465},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36919447779655457},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34805434942245483},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32554739713668823},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.24917790293693542},{"id":"https://openalex.org/C19165224","wikidata":"https://www.wikidata.org/wiki/Q23404","display_name":"Anthropology","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","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":"D006801","descriptor_name":"Humans","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":"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":"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":"D015394","descriptor_name":"Molecular Structure","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":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c01674","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01674","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:38437714","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38437714","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":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W1835740130","https://openalex.org/W2017978384","https://openalex.org/W2043757581","https://openalex.org/W2055888446","https://openalex.org/W2071234745","https://openalex.org/W2088387982","https://openalex.org/W2091589454","https://openalex.org/W2130395310","https://openalex.org/W2151697120","https://openalex.org/W2322193123","https://openalex.org/W2401258374","https://openalex.org/W2419225477","https://openalex.org/W2605908560","https://openalex.org/W2608512240","https://openalex.org/W2901289687","https://openalex.org/W2903943503","https://openalex.org/W2934653257","https://openalex.org/W2970175280","https://openalex.org/W3003333974","https://openalex.org/W3175270449","https://openalex.org/W3209805961","https://openalex.org/W4383302456"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W4212982662","https://openalex.org/W2160244398","https://openalex.org/W2907885506","https://openalex.org/W2022444336","https://openalex.org/W4207063555","https://openalex.org/W2601867172"],"abstract_inverted_index":{"Chemical":[0],"diversity":[1,13,135],"is":[2],"challenging":[3],"to":[4,44,62,89,103,155,162,177],"describe":[5],"objectively.":[6],"Despite":[7],"this,":[8],"various":[9],"notions":[10],"of":[11,32,39,51,71,107,124],"chemical":[12,52],"are":[14,151,181],"used":[15,79,102,176],"throughout":[16],"the":[17,30,40,66,105,139,160,170],"medicinal":[18],"chemistry":[19],"optimization":[20],"process":[21,43],"in":[22,80,109],"drug":[23,41],"discovery.":[24],"In":[25],"this":[26],"work,":[27],"we":[28,118],"show":[29,97,120,148],"usefulness":[31],"considering":[33,116],"exploited":[34,67],"vectors":[35,167],"during":[36],"different":[37,166],"phases":[38],"design":[42,113],"provide":[45],"a":[46,57,110,122,152],"quantitative":[47],"and":[48,59,64,92,142],"objective":[49],"description":[50],"diversity.":[53],"We":[54,95,146],"have":[55],"developed":[56],"concise":[58],"fast":[60],"approach":[61],"enumerate":[63],"analyze":[65,156],"vector":[68],"patterns":[69],"(EVPs)":[70],"molecular":[72,171],"compound":[73,82],"series,":[74],"which":[75,187],"can":[76,100,126,188],"then":[77,119],"be":[78,101,127,189],"archetypal":[81],"selection":[83],"tasks,":[84],"from":[85],"hit":[86,90,130],"matter":[87],"identification":[88],"expansion":[91,131],"lead":[93],"optimization.":[94],"first":[96],"that":[98,149],"EVPs":[99,150],"assess":[104],"progressibility":[106],"compounds":[108,125],"fragment":[111],"library":[112],"exercise.":[114],"By":[115],"EVPs,":[117],"how":[121],"set":[123],"prioritized":[128],"for":[129,192],"using":[132],"EVP-based,":[133],"customizable":[134],"sampling":[136],"approaches,":[137],"reducing":[138],"time":[140],"taken":[141],"mitigating":[143],"human":[144],"biases.":[145],"also":[147],"useful":[153],"tool":[154],"SAR":[157],"data,":[158],"offering":[159],"chance":[161],"uncover":[163],"correlations":[164],"between":[165],"without":[168],"predetermining":[169],"scaffold":[172],"structures.":[173],"The":[174],"codes":[175],"perform":[178],"these":[179],"tasks":[180],"presented":[182],"as":[183],"easy-to-use":[184],"Jupyter":[185],"notebooks,":[186],"readily":[190],"adapted":[191],"further":[193],"related":[194],"tasks.":[195]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}