{"id":"https://openalex.org/W2035601783","doi":"https://doi.org/10.1007/s10822-010-9332-x","title":"Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge","display_name":"Some conclusions regarding the predictions of tautomeric equilibria in solution based on the SAMPL2 challenge","publication_year":2010,"publication_date":"2010-04-07","ids":{"openalex":"https://openalex.org/W2035601783","doi":"https://doi.org/10.1007/s10822-010-9332-x","mag":"2035601783","pmid":"https://pubmed.ncbi.nlm.nih.gov/20376531"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-010-9332-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9332-x","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/A5071201468","display_name":"Andreas Klamt","orcid":"https://orcid.org/0000-0002-5320-6219"},"institutions":[{"id":"https://openalex.org/I4210155030","display_name":"Klinikum Leverkusen","ror":"https://ror.org/05mt2wq31","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I4210155030"]},{"id":"https://openalex.org/I3086859323","display_name":"Cosmote (Greece)","ror":"https://ror.org/009pzqe60","country_code":"GR","type":"company","lineage":["https://openalex.org/I3086859323"]},{"id":"https://openalex.org/I60668342","display_name":"University of Regensburg","ror":"https://ror.org/01eezs655","country_code":"DE","type":"education","lineage":["https://openalex.org/I60668342"]}],"countries":["DE","GR"],"is_corresponding":true,"raw_author_name":"Andreas Klamt","raw_affiliation_strings":["COSMOlogic GmbH&CoKG, Burscheider Str. 515, 51381, Leverkusen, Germany. klamt@cosmologic.de","COSMOlogic GmbH&CoKG, Leverkusen, Germany","Institute of Physical and Theoretical Chemistry, University of Regensburg, Regensburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COSMOlogic GmbH&CoKG, Burscheider Str. 515, 51381, Leverkusen, Germany. klamt@cosmologic.de","institution_ids":["https://openalex.org/I3086859323"]},{"raw_affiliation_string":"COSMOlogic GmbH&CoKG, Leverkusen, Germany","institution_ids":["https://openalex.org/I4210155030"]},{"raw_affiliation_string":"Institute of Physical and Theoretical Chemistry, University of Regensburg, Regensburg, Germany","institution_ids":["https://openalex.org/I60668342"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037926718","display_name":"Michael Diedenhofen","orcid":"https://orcid.org/0000-0002-5724-1994"},"institutions":[{"id":"https://openalex.org/I4210155030","display_name":"Klinikum Leverkusen","ror":"https://ror.org/05mt2wq31","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I4210155030"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Michael Diedenhofen","raw_affiliation_strings":["COSMOlogic GmbH&CoKG, Burscheider Str. 515, 51381, Leverkusen, Germany","COSMOlogic GmbH&CoKG, Leverkusen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"COSMOlogic GmbH&CoKG, Burscheider Str. 515, 51381, Leverkusen, Germany","institution_ids":[]},{"raw_affiliation_string":"COSMOlogic GmbH&CoKG, Leverkusen, Germany","institution_ids":["https://openalex.org/I4210155030"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5071201468"],"corresponding_institution_ids":["https://openalex.org/I3086859323","https://openalex.org/I4210155030","https://openalex.org/I60668342"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.6396,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.69723213,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"24","issue":"6-7","first_page":"621","last_page":"625"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9995999932289124,"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":0.9995999932289124,"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":0.9990000128746033,"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/T10480","display_name":"Ionic liquids properties and applications","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.8866308331489563},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.6835476160049438},{"id":"https://openalex.org/keywords/cosmo-rs","display_name":"COSMO-RS","score":0.6282528638839722},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.53507399559021},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5267086625099182},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4719711244106293},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.46782201528549194},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.46589788794517517},{"id":"https://openalex.org/keywords/mean-squared-error","display_name":"Mean squared error","score":0.4558190405368805},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.45046183466911316},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.41076481342315674},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.35896730422973633},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.30525684356689453},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2795902490615845},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.24356848001480103},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.23731347918510437},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.20534411072731018},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.20014256238937378},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12148085236549377}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.8866308331489563},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6835476160049438},{"id":"https://openalex.org/C2775973084","wikidata":"https://www.wikidata.org/wiki/Q17007937","display_name":"COSMO-RS","level":4,"score":0.6282528638839722},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.53507399559021},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5267086625099182},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4719711244106293},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.46782201528549194},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46589788794517517},{"id":"https://openalex.org/C139945424","wikidata":"https://www.wikidata.org/wiki/Q1940696","display_name":"Mean squared error","level":2,"score":0.4558190405368805},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.45046183466911316},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.41076481342315674},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.35896730422973633},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.30525684356689453},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2795902490615845},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.24356848001480103},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.23731347918510437},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.20534411072731018},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.20014256238937378},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12148085236549377},{"id":"https://openalex.org/C154881586","wikidata":"https://www.wikidata.org/wiki/Q898579","display_name":"Ionic liquid","level":3,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"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":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","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":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","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":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012996","descriptor_name":"Solutions","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-010-9332-x","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-010-9332-x","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:20376531","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20376531","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},{"id":"pmh:oai:epub.uni-regensburg.de:66070","is_oa":false,"landing_page_url":"http://orcid.org/0000-0002-5320-6219>","pdf_url":null,"source":{"id":"https://openalex.org/S4306401229","display_name":"University of Regensburg Publication Server (University of Regensburg)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I60668342","host_organization_name":"University of Regensburg","host_organization_lineage":["https://openalex.org/I60668342"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.7099999785423279}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W639306631","https://openalex.org/W1563689801","https://openalex.org/W1966363041","https://openalex.org/W1978849007","https://openalex.org/W2009922707","https://openalex.org/W2012481681","https://openalex.org/W2016800344","https://openalex.org/W2030687437","https://openalex.org/W2055563809","https://openalex.org/W2058210956","https://openalex.org/W2073328513","https://openalex.org/W2086957099","https://openalex.org/W2089545684","https://openalex.org/W2125054186"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W2006167331","https://openalex.org/W2089507369","https://openalex.org/W2036059374","https://openalex.org/W2323175946","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W2498829061","https://openalex.org/W2322826137"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-07-02T09:51:11.867554","created_date":"2025-10-10T00:00:00"}