{"id":"https://openalex.org/W3015464008","doi":"https://doi.org/10.1021/acs.jcim.9b01141","title":"Context Aware Data-Driven Retrosynthetic Analysis","display_name":"Context Aware Data-Driven Retrosynthetic Analysis","publication_year":2020,"publication_date":"2020-04-13","ids":{"openalex":"https://openalex.org/W3015464008","doi":"https://doi.org/10.1021/acs.jcim.9b01141","mag":"3015464008","pmid":"https://pubmed.ncbi.nlm.nih.gov/32282195"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b01141","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01141","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/A5018674739","display_name":"Christos A. Nicolaou","orcid":"https://orcid.org/0000-0002-1466-6992"},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Christos A. Nicolaou","raw_affiliation_strings":["Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States"],"raw_orcid":"https://orcid.org/0000-0002-1466-6992","affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107841178","display_name":"Ian A. Watson","orcid":null},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ian A. Watson","raw_affiliation_strings":["Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5097574800","display_name":"Mark LeMasters","orcid":null},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mark LeMasters","raw_affiliation_strings":["Research Chemistry IT, Eli Lilly and Company, Indianapolis, Indiana 46285, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Chemistry IT, Eli Lilly and Company, Indianapolis, Indiana 46285, United States","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050946187","display_name":"Thierry Masquelin","orcid":null},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Thierry Masquelin","raw_affiliation_strings":["Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States","institution_ids":["https://openalex.org/I168537998"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049852138","display_name":"Ji\u2010Bo Wang","orcid":"https://orcid.org/0000-0003-2271-6459"},"institutions":[{"id":"https://openalex.org/I168537998","display_name":"Eli Lilly (United States)","ror":"https://ror.org/01qat3289","country_code":"US","type":"company","lineage":["https://openalex.org/I168537998"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jibo Wang","raw_affiliation_strings":["Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States","institution_ids":["https://openalex.org/I168537998"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5018674739"],"corresponding_institution_ids":["https://openalex.org/I168537998"],"apc_list":null,"apc_paid":null,"fwci":4.5185,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.95530298,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":100},"biblio":{"volume":"60","issue":"6","first_page":"2728","last_page":"2738"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9961000084877014,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials 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":0.9890999794006348,"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/computer-science","display_name":"Computer science","score":0.7645676136016846},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6468968391418457},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.6125212907791138},{"id":"https://openalex.org/keywords/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.4879865050315857},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4307783842086792},{"id":"https://openalex.org/keywords/knowledge-extraction","display_name":"Knowledge extraction","score":0.4220184087753296},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4123799502849579},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34969234466552734},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1551613211631775},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.13533270359039307},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.10351881384849548}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7645676136016846},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6468968391418457},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.6125212907791138},{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.4879865050315857},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4307783842086792},{"id":"https://openalex.org/C120567893","wikidata":"https://www.wikidata.org/wiki/Q1582085","display_name":"Knowledge extraction","level":2,"score":0.4220184087753296},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4123799502849579},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34969234466552734},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1551613211631775},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.13533270359039307},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.10351881384849548},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"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.9b01141","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b01141","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:32282195","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32282195","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":32,"referenced_works":["https://openalex.org/W1981922852","https://openalex.org/W2009313526","https://openalex.org/W2024844471","https://openalex.org/W2041548070","https://openalex.org/W2051810242","https://openalex.org/W2056701057","https://openalex.org/W2060586571","https://openalex.org/W2064535969","https://openalex.org/W2069126953","https://openalex.org/W2083110179","https://openalex.org/W2117996566","https://openalex.org/W2126363023","https://openalex.org/W2160592148","https://openalex.org/W2324964582","https://openalex.org/W2325811289","https://openalex.org/W2326892341","https://openalex.org/W2328708083","https://openalex.org/W2418371935","https://openalex.org/W2477622860","https://openalex.org/W2498686521","https://openalex.org/W2600597736","https://openalex.org/W2606363443","https://openalex.org/W2621742623","https://openalex.org/W2747592475","https://openalex.org/W2769756736","https://openalex.org/W2775714759","https://openalex.org/W2792880831","https://openalex.org/W2799620402","https://openalex.org/W2907657781","https://openalex.org/W2914605717","https://openalex.org/W2949712540","https://openalex.org/W2950955377"],"related_works":["https://openalex.org/W1443743067","https://openalex.org/W4385784498","https://openalex.org/W4385842036","https://openalex.org/W4288371066","https://openalex.org/W4285670373","https://openalex.org/W93075631","https://openalex.org/W2090863707","https://openalex.org/W3005434123","https://openalex.org/W4231842067","https://openalex.org/W2076251662"],"abstract_inverted_index":{"Modern":[0],"drug":[1,136,187],"discovery":[2,48,137,188],"is":[3,76],"an":[4,185],"iterative":[5],"process":[6],"relying":[7],"on":[8,71],"hypothesis":[9,17,32,52,81,176],"generation":[10,33,82],"through":[11],"exploitation":[12],"of":[13,27,35,46,107,151],"available":[14,108,129],"data":[15],"and":[16,58,128,144,174],"testing":[18,53],"that":[19,80],"produces":[20],"informative":[21],"results":[22],"necessary":[23],"for":[24,147],"subsequent":[25],"rounds":[26],"exploration.":[28],"In":[29],"this":[30,152],"setting,":[31],"consists":[34],"designing":[36],"chemical":[37,87,93,99,168],"structures":[38],"likely":[39],"to":[40,61,85,114,139,142,183],"meet":[41],"the":[42,47,55,63,78,133,180],"pharmaceutically":[43],"relevant":[44],"objectives":[45],"project":[49],"pursued":[50],"while":[51],"involves":[54],"compound":[56,73],"synthesis":[57,94,126,155,169],"biological":[59],"assays":[60],"query":[62],"hypothesis.":[64],"While":[65],"much":[66],"attention":[67],"has":[68],"been":[69],"placed":[70],"effective":[72],"design,":[74],"it":[75],"often":[77],"case":[79],"efforts":[83],"lead":[84],"novel":[86],"structure":[88],"designs":[89],"with":[90,110,123,171],"no":[91],"established":[92],"route.":[95],"We":[96],"introduce":[97],"a":[98,119],"context":[100],"aware":[101],"data-driven":[102],"method":[103,134],"built":[104],"upon":[105],"millions":[106],"reactions,":[109],"attractive":[111],"run-time":[112],"characteristics,":[113],"recommend":[115],"synthetic":[116,172],"routes":[117,146],"matching":[118],"precedent-derived":[120],"template.":[121],"Coupled":[122],"modern":[124],"automated":[125],"platforms":[127],"building":[130],"block":[131],"collections,":[132],"enables":[135],"researchers":[138],"identify":[140],"easy":[141],"interpret":[143],"implement":[145],"target":[148],"compounds.":[149],"Results":[150],"in-house":[153],"computer-aided":[154],"platform":[156],"termed":[157],"ChemoPrint":[158],"are":[159],"presented":[160],"here":[161],"demonstrating":[162],"how":[163],"such":[164],"tools":[165],"can":[166],"bridge":[167],"knowledge":[170],"resources":[173],"facilitate":[175],"testing,":[177],"thereby":[178],"reducing":[179],"time":[181],"required":[182],"complete":[184],"idea-to-data":[186],"cycle.":[189]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":17},{"year":2020,"cited_by_count":6}],"updated_date":"2026-05-26T13:28:51.108037","created_date":"2025-10-10T00:00:00"}
