{"id":"https://openalex.org/W4307831271","doi":"https://doi.org/10.1007/s10822-022-00480-3","title":"Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation","display_name":"Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation","publication_year":2022,"publication_date":"2022-11-01","ids":{"openalex":"https://openalex.org/W4307831271","doi":"https://doi.org/10.1007/s10822-022-00480-3","pmid":"https://pubmed.ncbi.nlm.nih.gov/36319876"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-022-00480-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-022-00480-3","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/A5067864075","display_name":"Andreas H. G\u00f6ller","orcid":"https://orcid.org/0000-0003-4343-4063"},"institutions":[{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Andreas H. G\u00f6ller","raw_affiliation_strings":["Computational Molecular Design, Bayer AG, Aprather Weg 18a, 42096, Wuppertal, Germany. andreas.goeller@bayer.com","Computational Molecular Design, Bayer AG, Aprather Weg 18a, 42096, Wuppertal, Germany"],"affiliations":[{"raw_affiliation_string":"Computational Molecular Design, Bayer AG, Aprather Weg 18a, 42096, Wuppertal, Germany. andreas.goeller@bayer.com","institution_ids":[]},{"raw_affiliation_string":"Computational Molecular Design, Bayer AG, Aprather Weg 18a, 42096, Wuppertal, Germany","institution_ids":["https://openalex.org/I67348948"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5067864075"],"corresponding_institution_ids":["https://openalex.org/I67348948"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.0646,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.76243275,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"36","issue":"11","first_page":"805","last_page":"824"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":1.0,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":1.0,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.8344785571098328},{"id":"https://openalex.org/keywords/coupled-cluster","display_name":"Coupled cluster","score":0.7802742719650269},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.5599563121795654},{"id":"https://openalex.org/keywords/basis-set","display_name":"Basis set","score":0.5069368481636047},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.5035168528556824},{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.49470922350883484},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.4627108573913574},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4492756128311157},{"id":"https://openalex.org/keywords/gas-phase","display_name":"Gas phase","score":0.4332296550273895},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4195683002471924},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39662811160087585},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3917383551597595},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2902243733406067},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.20976611971855164},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.15225329995155334},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1052125096321106}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.8344785571098328},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.7802742719650269},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.5599563121795654},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5069368481636047},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.5035168528556824},{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.49470922350883484},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.4627108573913574},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4492756128311157},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.4332296550273895},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4195683002471924},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39662811160087585},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3917383551597595},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2902243733406067},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.20976611971855164},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.15225329995155334},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1052125096321106}],"mesh":[{"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":"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:10.1007/s10822-022-00480-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-022-00480-3","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:36319876","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36319876","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":61,"referenced_works":["https://openalex.org/W1504770578","https://openalex.org/W1966363041","https://openalex.org/W1981368803","https://openalex.org/W1981807278","https://openalex.org/W1982356449","https://openalex.org/W1983283443","https://openalex.org/W1984139317","https://openalex.org/W1985556632","https://openalex.org/W1988091937","https://openalex.org/W1999118725","https://openalex.org/W2000500972","https://openalex.org/W2002782616","https://openalex.org/W2008423326","https://openalex.org/W2011215428","https://openalex.org/W2015769796","https://openalex.org/W2016455326","https://openalex.org/W2022694548","https://openalex.org/W2023182702","https://openalex.org/W2025874194","https://openalex.org/W2026090322","https://openalex.org/W2028117546","https://openalex.org/W2029654108","https://openalex.org/W2032719166","https://openalex.org/W2035601783","https://openalex.org/W2040208590","https://openalex.org/W2045304149","https://openalex.org/W2050226017","https://openalex.org/W2055563809","https://openalex.org/W2063140507","https://openalex.org/W2067718414","https://openalex.org/W2076056618","https://openalex.org/W2077973224","https://openalex.org/W2078511427","https://openalex.org/W2092157292","https://openalex.org/W2092245264","https://openalex.org/W2093226833","https://openalex.org/W2095100262","https://openalex.org/W2111533830","https://openalex.org/W2111705896","https://openalex.org/W2112850441","https://openalex.org/W2115425564","https://openalex.org/W2119547517","https://openalex.org/W2127336290","https://openalex.org/W2150697053","https://openalex.org/W2154033129","https://openalex.org/W2169858698","https://openalex.org/W2318775199","https://openalex.org/W2320534486","https://openalex.org/W2408556912","https://openalex.org/W2786557214","https://openalex.org/W2799836947","https://openalex.org/W2911997094","https://openalex.org/W3002554271","https://openalex.org/W3082215798","https://openalex.org/W3119710914","https://openalex.org/W3129018228","https://openalex.org/W3167019654","https://openalex.org/W3183276098","https://openalex.org/W3185173202","https://openalex.org/W3195174736","https://openalex.org/W4225092407"],"related_works":["https://openalex.org/W1985582972","https://openalex.org/W2346645606","https://openalex.org/W2085271587","https://openalex.org/W2050108520","https://openalex.org/W2072016216","https://openalex.org/W1998004681","https://openalex.org/W2072108342","https://openalex.org/W2551053325","https://openalex.org/W4294991667","https://openalex.org/W3013683052"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
