{"id":"https://openalex.org/W3202979417","doi":"https://doi.org/10.1016/j.coche.2021.100721","title":"Computer-aided retrosynthetic design: fundamentals, tools, and outlook","display_name":"Computer-aided retrosynthetic design: fundamentals, tools, and outlook","publication_year":2021,"publication_date":"2021-09-29","ids":{"openalex":"https://openalex.org/W3202979417","doi":"https://doi.org/10.1016/j.coche.2021.100721","mag":"3202979417"},"language":"en","primary_location":{"id":"doi:10.1016/j.coche.2021.100721","doi":"https://doi.org/10.1016/j.coche.2021.100721","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.coche.2021.100721","pdf_url":null,"source":{"id":"https://openalex.org/S2764724535","display_name":"Current Opinion in Chemical Engineering","issn_l":"2211-3398","issn":["2211-3398"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Opinion in Chemical Engineering","raw_type":"journal-article"},"volume":null,"type":"review","indexed_in":["crossref"],"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/A5027843683","display_name":"Yijia Sun","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yijia Sun","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States","institution_ids":["https://openalex.org/I74973139"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031811254","display_name":"Nikolaos V. Sahinidis","orcid":"https://orcid.org/0000-0003-2087-9131","observed_orcids":["https://orcid.org/0000-0003-2087-9131"]},"institutions":[{"id":"https://openalex.org/I130701444","display_name":"Georgia Institute of Technology","ror":"https://ror.org/01zkghx44","country_code":"US","type":"education","lineage":["https://openalex.org/I130701444"]},{"id":"https://openalex.org/I74973139","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33","country_code":"US","type":"education","lineage":["https://openalex.org/I74973139"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Nikolaos V Sahinidis","raw_affiliation_strings":["Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States","H. Milton Stewart School of Industrial & Systems Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States","School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States"],"raw_orcid":"https://orcid.org/0000-0003-2087-9131","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, United States","institution_ids":["https://openalex.org/I74973139"]},{"raw_affiliation_string":"H. Milton Stewart School of Industrial & Systems Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States","institution_ids":["https://openalex.org/I130701444"]},{"raw_affiliation_string":"School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United States","institution_ids":["https://openalex.org/I130701444"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5031811254"],"corresponding_institution_ids":["https://openalex.org/I130701444","https://openalex.org/I74973139"],"apc_list":{"value":3730,"currency":"USD","value_usd":3730},"apc_paid":null,"fwci":0.4269,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.48104956,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"35","issue":null,"first_page":"100721","last_page":"100721"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7422000169754028,"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":0.7422000169754028,"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/T10906","display_name":"AI-based Problem Solving and Planning","score":0.1378999948501587,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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":0.01510000042617321,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/synthetic-route-planning","display_name":"synthetic route planning","score":0.703000009059906},{"id":"https://openalex.org/keywords/machine-learning","display_name":"machine learning","score":0.8220000267028809},{"id":"https://openalex.org/keywords/templated-synthesis","display_name":"template synthesis","score":0.6970000267028809},{"id":"https://openalex.org/keywords/template-free-synthesis","display_name":"template-free synthesis","score":0.9440000057220459},{"id":"https://openalex.org/keywords/transformation-rules","display_name":"transformation rules","score":0.6859999895095825}],"concepts":[{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.9780368804931641},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.6391549110412598},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5046917200088501},{"id":"https://openalex.org/C2780727963","wikidata":"https://www.wikidata.org/wiki/Q5157368","display_name":"Computer-aided","level":2,"score":0.4587576389312744},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.4395192265510559},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4356686770915985},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.33179494738578796},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.06561875343322754},{"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},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.coche.2021.100721","doi":"https://doi.org/10.1016/j.coche.2021.100721","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.coche.2021.100721","pdf_url":null,"source":{"id":"https://openalex.org/S2764724535","display_name":"Current Opinion in Chemical Engineering","issn_l":"2211-3398","issn":["2211-3398"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Opinion in Chemical Engineering","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320310207","display_name":"Carnegie Mellon University","ror":"https://ror.org/05x2bcf33"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":75,"referenced_works":["https://openalex.org/W966836267","https://openalex.org/W1508604947","https://openalex.org/W1677182931","https://openalex.org/W1888548169","https://openalex.org/W1959608418","https://openalex.org/W1964981516","https://openalex.org/W1965269139","https://openalex.org/W1974229648","https://openalex.org/W1975147762","https://openalex.org/W1988037271","https://openalex.org/W2001496974","https://openalex.org/W2008734993","https://openalex.org/W2036060013","https://openalex.org/W2040103915","https://openalex.org/W2051497226","https://openalex.org/W2052882499","https://openalex.org/W2059126275","https://openalex.org/W2062601468","https://openalex.org/W2064535969","https://openalex.org/W2065596367","https://openalex.org/W2077166139","https://openalex.org/W2096729078","https://openalex.org/W2103626206","https://openalex.org/W2130716625","https://openalex.org/W2130942839","https://openalex.org/W2152488335","https://openalex.org/W2160592148","https://openalex.org/W2193413348","https://openalex.org/W2320034101","https://openalex.org/W2324964582","https://openalex.org/W2328708083","https://openalex.org/W2498686521","https://openalex.org/W2535433376","https://openalex.org/W2554073607","https://openalex.org/W2571050567","https://openalex.org/W2578240541","https://openalex.org/W2580919858","https://openalex.org/W2606363443","https://openalex.org/W2621742623","https://openalex.org/W2747592475","https://openalex.org/W2765224015","https://openalex.org/W2766447205","https://openalex.org/W2769423117","https://openalex.org/W2769756736","https://openalex.org/W2773987374","https://openalex.org/W2783658781","https://openalex.org/W2789615344","https://openalex.org/W2791657723","https://openalex.org/W2792880831","https://openalex.org/W2799620402","https://openalex.org/W2901942917","https://openalex.org/W2910734083","https://openalex.org/W2929387033","https://openalex.org/W2947423323","https://openalex.org/W2948804328","https://openalex.org/W2949682497","https://openalex.org/W2950955377","https://openalex.org/W2953641781","https://openalex.org/W2964308564","https://openalex.org/W2965447776","https://openalex.org/W2967968968","https://openalex.org/W2969507301","https://openalex.org/W2970089374","https://openalex.org/W2994678679","https://openalex.org/W2996042090","https://openalex.org/W2999645992","https://openalex.org/W3009202547","https://openalex.org/W3010145447","https://openalex.org/W3034926403","https://openalex.org/W3045928028","https://openalex.org/W3094332970","https://openalex.org/W3123901912","https://openalex.org/W3146384714","https://openalex.org/W4394485229","https://openalex.org/W6781259560"],"related_works":["https://openalex.org/W4386208764","https://openalex.org/W2062601468","https://openalex.org/W2907657781","https://openalex.org/W4364376824","https://openalex.org/W2064535969","https://openalex.org/W4252627762","https://openalex.org/W3205375276","https://openalex.org/W2804364726","https://openalex.org/W4402354716","https://openalex.org/W3125394498"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2021-10-11T00:00:00"}