{"id":"https://openalex.org/W2071302369","doi":"https://doi.org/10.1021/ci100084s","title":"WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry","display_name":"WizePairZ: A Novel Algorithm to Identify, Encode, and Exploit Matched Molecular Pairs with Unspecified Cores in Medicinal Chemistry","publication_year":2010,"publication_date":"2010-08-06","ids":{"openalex":"https://openalex.org/W2071302369","doi":"https://doi.org/10.1021/ci100084s","mag":"2071302369","pmid":"https://pubmed.ncbi.nlm.nih.gov/20690655"},"language":"en","primary_location":{"id":"doi:10.1021/ci100084s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100084s","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/A5010748834","display_name":"Daniel J. Warner","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":true,"raw_author_name":"Daniel J. Warner","raw_affiliation_strings":["Department of Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leicestershire LE11 5RH, United Kingdom, and Cancer and Infection Research, AstraZeneca R&D Alderley, Alderley Park, Macclesfield, Cheshire. SK10 4TG, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leicestershire LE11 5RH, United Kingdom, and Cancer and Infection Research, AstraZeneca R&D Alderley, Alderley Park, Macclesfield, Cheshire. SK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053834801","display_name":"Ed Griffen","orcid":"https://orcid.org/0000-0003-0859-554X"},"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":"Edward J. Griffen","raw_affiliation_strings":["Department of Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leicestershire LE11 5RH, United Kingdom, and Cancer and Infection Research, AstraZeneca R&D Alderley, Alderley Park, Macclesfield, Cheshire. SK10 4TG, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leicestershire LE11 5RH, United Kingdom, and Cancer and Infection Research, AstraZeneca R&D Alderley, Alderley Park, Macclesfield, Cheshire. SK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055130083","display_name":"Stephen A. St-Gallay","orcid":"https://orcid.org/0000-0003-3904-007X"},"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":"Stephen A. St-Gallay","raw_affiliation_strings":["Department of Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leicestershire LE11 5RH, United Kingdom, and Cancer and Infection Research, AstraZeneca R&D Alderley, Alderley Park, Macclesfield, Cheshire. SK10 4TG, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leicestershire LE11 5RH, United Kingdom, and Cancer and Infection Research, AstraZeneca R&D Alderley, Alderley Park, Macclesfield, Cheshire. 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/A5010748834"],"corresponding_institution_ids":["https://openalex.org/I105036370"],"apc_list":null,"apc_paid":null,"fwci":7.902,"has_fulltext":false,"cited_by_count":72,"citation_normalized_percentile":{"value":0.97829704,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"50","issue":"8","first_page":"1350","last_page":"1357"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9972000122070312,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9901000261306763,"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/drug-discovery","display_name":"Drug discovery","score":0.7442900538444519},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6114456057548523},{"id":"https://openalex.org/keywords/encode","display_name":"ENCODE","score":0.5851194262504578},{"id":"https://openalex.org/keywords/lipophilicity","display_name":"Lipophilicity","score":0.5779697299003601},{"id":"https://openalex.org/keywords/notation","display_name":"Notation","score":0.5757070779800415},{"id":"https://openalex.org/keywords/exploit","display_name":"Exploit","score":0.5538974404335022},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.507127046585083},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5001635551452637},{"id":"https://openalex.org/keywords/histone-deacetylase","display_name":"Histone deacetylase","score":0.45279866456985474},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.42020919919013977},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.38650134205818176},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.382437139749527},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.37708136439323425},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.23681655526161194},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.22535020112991333},{"id":"https://openalex.org/keywords/histone","display_name":"Histone","score":0.20562374591827393},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.18202275037765503},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1758376657962799},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13070842623710632}],"concepts":[{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7442900538444519},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6114456057548523},{"id":"https://openalex.org/C66746571","wikidata":"https://www.wikidata.org/wiki/Q1134833","display_name":"ENCODE","level":3,"score":0.5851194262504578},{"id":"https://openalex.org/C201399114","wikidata":"https://www.wikidata.org/wiki/Q898401","display_name":"Lipophilicity","level":2,"score":0.5779697299003601},{"id":"https://openalex.org/C45357846","wikidata":"https://www.wikidata.org/wiki/Q2001982","display_name":"Notation","level":2,"score":0.5757070779800415},{"id":"https://openalex.org/C165696696","wikidata":"https://www.wikidata.org/wiki/Q11287","display_name":"Exploit","level":2,"score":0.5538974404335022},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.507127046585083},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5001635551452637},{"id":"https://openalex.org/C2778305200","wikidata":"https://www.wikidata.org/wiki/Q174378","display_name":"Histone deacetylase","level":4,"score":0.45279866456985474},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42020919919013977},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.38650134205818176},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.382437139749527},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.37708136439323425},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.23681655526161194},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.22535020112991333},{"id":"https://openalex.org/C64927066","wikidata":"https://www.wikidata.org/wiki/Q36293","display_name":"Histone","level":3,"score":0.20562374591827393},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.18202275037765503},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1758376657962799},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13070842623710632},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","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}],"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":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D006655","descriptor_name":"Histone Deacetylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006655","descriptor_name":"Histone Deacetylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006655","descriptor_name":"Histone Deacetylases","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":"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":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci100084s","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100084s","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:20690655","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20690655","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/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W122255638","https://openalex.org/W1625910593","https://openalex.org/W1975147762","https://openalex.org/W1978317733","https://openalex.org/W1988892042","https://openalex.org/W2003932717","https://openalex.org/W2005518172","https://openalex.org/W2012056301","https://openalex.org/W2015782150","https://openalex.org/W2016979469","https://openalex.org/W2021748110","https://openalex.org/W2060531713","https://openalex.org/W2070505319","https://openalex.org/W2074026532","https://openalex.org/W2075254748","https://openalex.org/W2078123806","https://openalex.org/W2087952495","https://openalex.org/W2088525065","https://openalex.org/W2088701503","https://openalex.org/W2107881319","https://openalex.org/W2116342920","https://openalex.org/W2152182933","https://openalex.org/W2166478947","https://openalex.org/W2210141040","https://openalex.org/W2322193123"],"related_works":["https://openalex.org/W785759412","https://openalex.org/W2911418701","https://openalex.org/W2052883464","https://openalex.org/W4301110780","https://openalex.org/W2169505840","https://openalex.org/W2159789341","https://openalex.org/W1524165232","https://openalex.org/W2612204853","https://openalex.org/W1573015311","https://openalex.org/W2074440087"],"abstract_inverted_index":{"An":[0],"algorithm":[1],"to":[2,26,39,128,140],"automatically":[3],"identify":[4,145],"and":[5,54,59,130],"extract":[6],"matched":[7,50],"molecular":[8,24],"pairs":[9,51],"from":[10,108,135],"a":[11,81,93],"collection":[12],"of":[13,44,87,92,96,115],"compounds":[14,97,105],"has":[15],"been":[16],"developed,":[17],"allowing":[18],"the":[19,37,69,74,84,99,109,122],"learning":[20],"associated":[21,67],"with":[22,68,83,111],"each":[23],"transformation":[25],"be":[27,126],"readily":[28],"exploited":[29],"in":[30,57,73],"drug":[31,137],"discovery":[32,138],"projects.":[33],"Here,":[34],"we":[35],"present":[36],"application":[38],"an":[40,112],"example":[41],"data":[42],"set":[43],"11":[45],"histone":[46],"deacetylase":[47],"inhibitors.":[48],"The":[49,78],"were":[52,61,66],"identified,":[53],"corresponding":[55],"differences":[56,65],"activity":[58],"lipophilicity":[60],"recorded.":[62],"These":[63],"property":[64],"chemical":[70],"transformations":[71,79,101],"encoded":[72],"SMIRKS":[75],"reaction":[76],"notation.":[77],"identified":[80,102],"subseries":[82],"optimal":[85],"balance":[86],"these":[88],"two":[89,103],"parameters.":[90],"Enumeration":[91],"virtual":[94],"library":[95],"using":[98],"extracted":[100],"additional":[104],"initially":[106],"excluded":[107],"analysis":[110],"accurate":[113],"estimation":[114],"their":[116],"biological":[117],"activity.":[118],"We":[119],"describe":[120],"how":[121],"WizePairZ":[123],"system":[124],"can":[125],"used":[127],"archive":[129],"apply":[131],"medicinal":[132],"chemistry":[133],"knowledge":[134],"one":[136],"project":[139],"another":[141],"as":[142,144],"well":[143],"common":[146],"bioisosteres.":[147]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":8}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
