{"id":"https://openalex.org/W3080278122","doi":"https://doi.org/10.1007/s10822-020-00334-w","title":"Pattern-free generation and quantum\u00a0mechanical scoring of ring-chain tautomers","display_name":"Pattern-free generation and quantum\u00a0mechanical scoring of ring-chain tautomers","publication_year":2020,"publication_date":"2020-08-24","ids":{"openalex":"https://openalex.org/W3080278122","doi":"https://doi.org/10.1007/s10822-020-00334-w","mag":"3080278122","pmid":"https://pubmed.ncbi.nlm.nih.gov/32830300"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-020-00334-w","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00334-w","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5011198932","display_name":"Daniel S. Levine","orcid":"https://orcid.org/0000-0001-8921-3659"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Daniel S. Levine","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101450310","display_name":"Mark A. Watson","orcid":"https://orcid.org/0000-0002-2723-9340"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mark A. Watson","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041826406","display_name":"Leif D. Jacobson","orcid":"https://orcid.org/0000-0002-3563-7584"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]},{"id":"https://openalex.org/I4210161498","display_name":"Schrodinger (United States)","ror":null,"country_code":"US","type":null,"lineage":["https://openalex.org/I4210161498"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Leif D. Jacobson","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","Schr\u00f6dinger, Inc., Suite 1300, 101 SW Main Street, Portland, OR, 97204, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]},{"raw_affiliation_string":"Schr\u00f6dinger, Inc., Suite 1300, 101 SW Main Street, Portland, OR, 97204, USA","institution_ids":["https://openalex.org/I4210161498"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087689041","display_name":"Claire E. Dickerson","orcid":"https://orcid.org/0000-0001-7617-9287"},"institutions":[{"id":"https://openalex.org/I161318765","display_name":"University of California, Los Angeles","ror":"https://ror.org/046rm7j60","country_code":"US","type":"education","lineage":["https://openalex.org/I161318765"]},{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Claire E. Dickerson","raw_affiliation_strings":["College of Chemistry & Biochemistry, University of California, Los Angeles, CA, 90095, USA","Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry & Biochemistry, University of California, Los Angeles, CA, 90095, USA","institution_ids":["https://openalex.org/I161318765"]},{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008243948","display_name":"Haoyu S. Yu","orcid":"https://orcid.org/0000-0003-2181-1032"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Haoyu S. Yu","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5020526100","display_name":"Arteum D. Bochevarov","orcid":"https://orcid.org/0000-0002-0376-8432"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]},{"id":"https://openalex.org/I4210161498","display_name":"Schrodinger (United States)","ror":null,"country_code":"US","type":null,"lineage":["https://openalex.org/I4210161498"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Art D. Bochevarov","raw_affiliation_strings":["Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA. art.bochevarov@schrodinger.com","Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA"],"raw_orcid":"https://orcid.org/0000-0002-0376-8432","affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA. art.bochevarov@schrodinger.com","institution_ids":["https://openalex.org/I4210161498"]},{"raw_affiliation_string":"Schr\u00f6dinger, Inc., 120 West 45th St, New York, NY, 10036, USA","institution_ids":["https://openalex.org/I203455613"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5011198932"],"corresponding_institution_ids":["https://openalex.org/I203455613"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.3209,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.52857223,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"35","issue":"4","first_page":"417","last_page":"431"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12893","display_name":"Organic Chemistry Cycloaddition Reactions","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.9661365151405334},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.7550911903381348},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7010711431503296},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4992210865020752},{"id":"https://openalex.org/keywords/chain","display_name":"Chain (unit)","score":0.4825667440891266},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.45976629853248596},{"id":"https://openalex.org/keywords/proton","display_name":"Proton","score":0.4427160322666168},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3073493242263794},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.143429696559906},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11171692609786987},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08329358696937561}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.9661365151405334},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.7550911903381348},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7010711431503296},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4992210865020752},{"id":"https://openalex.org/C199185054","wikidata":"https://www.wikidata.org/wiki/Q552299","display_name":"Chain (unit)","level":2,"score":0.4825667440891266},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.45976629853248596},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.4427160322666168},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3073493242263794},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.143429696559906},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11171692609786987},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08329358696937561}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007536","descriptor_name":"Isomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":"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}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-020-00334-w","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00334-w","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:32830300","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32830300","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W218702903","https://openalex.org/W410950918","https://openalex.org/W631641341","https://openalex.org/W1965921703","https://openalex.org/W1983283443","https://openalex.org/W1990724722","https://openalex.org/W1995337432","https://openalex.org/W2000815209","https://openalex.org/W2003286577","https://openalex.org/W2004252237","https://openalex.org/W2006450060","https://openalex.org/W2012961504","https://openalex.org/W2014838499","https://openalex.org/W2023182702","https://openalex.org/W2029583153","https://openalex.org/W2030795020","https://openalex.org/W2030841140","https://openalex.org/W2032084435","https://openalex.org/W2033042254","https://openalex.org/W2038080389","https://openalex.org/W2039559098","https://openalex.org/W2044701646","https://openalex.org/W2046602648","https://openalex.org/W2050226017","https://openalex.org/W2063140507","https://openalex.org/W2075970098","https://openalex.org/W2076056618","https://openalex.org/W2083836648","https://openalex.org/W2088445193","https://openalex.org/W2092157292","https://openalex.org/W2093712250","https://openalex.org/W2096747776","https://openalex.org/W2131777367","https://openalex.org/W2133641393","https://openalex.org/W2150697053","https://openalex.org/W2152815980","https://openalex.org/W2154033129","https://openalex.org/W2154670681","https://openalex.org/W2284885841","https://openalex.org/W2330135371","https://openalex.org/W2333129245","https://openalex.org/W2408556912","https://openalex.org/W2523800160","https://openalex.org/W2547611602","https://openalex.org/W2552904983","https://openalex.org/W2639728117","https://openalex.org/W2730519791","https://openalex.org/W2766033847","https://openalex.org/W2784635559","https://openalex.org/W2789475910","https://openalex.org/W2793115453","https://openalex.org/W2805889328","https://openalex.org/W2811350820","https://openalex.org/W2872928601","https://openalex.org/W2904369940","https://openalex.org/W2912818999","https://openalex.org/W2944033155","https://openalex.org/W2951934592","https://openalex.org/W2953851517","https://openalex.org/W2974697646","https://openalex.org/W2981873522","https://openalex.org/W3002554271","https://openalex.org/W3004704740","https://openalex.org/W3006394635","https://openalex.org/W3011904039","https://openalex.org/W4240063567","https://openalex.org/W4241325229","https://openalex.org/W4285719527","https://openalex.org/W6607716920"],"related_works":["https://openalex.org/W1994715304","https://openalex.org/W4297103231","https://openalex.org/W2006553579","https://openalex.org/W2070940942","https://openalex.org/W2106027604","https://openalex.org/W2361129091","https://openalex.org/W4323359560","https://openalex.org/W2884165437","https://openalex.org/W2082158222","https://openalex.org/W2744233384"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}