{"id":"https://openalex.org/W1979820142","doi":"https://doi.org/10.1186/1758-2946-3-s1-p24","title":"Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation","display_name":"Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation","publication_year":2011,"publication_date":"2011-04-19","ids":{"openalex":"https://openalex.org/W1979820142","doi":"https://doi.org/10.1186/1758-2946-3-s1-p24","mag":"1979820142"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-3-s1-p24","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p24","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-P24","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-P24","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051836248","display_name":"Torsten Thalheim","orcid":"https://orcid.org/0000-0001-5489-7405"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]},{"id":"https://openalex.org/I61893789","display_name":"TU Bergakademie Freiberg","ror":"https://ror.org/031vc2293","country_code":"DE","type":"education","lineage":["https://openalex.org/I61893789"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"T Thalheim","raw_affiliation_strings":["Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","institution_ids":["https://openalex.org/I61893789"]},{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010661913","display_name":"Dominik Wondrousch","orcid":null},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]},{"id":"https://openalex.org/I61893789","display_name":"TU Bergakademie Freiberg","ror":"https://ror.org/031vc2293","country_code":"DE","type":"education","lineage":["https://openalex.org/I61893789"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"D Wondrousch","raw_affiliation_strings":["Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","institution_ids":["https://openalex.org/I61893789"]},{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107640256","display_name":"Stefan St\u00f6ckl","orcid":null},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]},{"id":"https://openalex.org/I61893789","display_name":"TU Bergakademie Freiberg","ror":"https://ror.org/031vc2293","country_code":"DE","type":"education","lineage":["https://openalex.org/I61893789"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"S St\u00f6ckl","raw_affiliation_strings":["Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","institution_ids":["https://openalex.org/I61893789"]},{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080502441","display_name":"Denis Mulliner","orcid":null},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]},{"id":"https://openalex.org/I61893789","display_name":"TU Bergakademie Freiberg","ror":"https://ror.org/031vc2293","country_code":"DE","type":"education","lineage":["https://openalex.org/I61893789"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"D Mulliner","raw_affiliation_strings":["Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","institution_ids":["https://openalex.org/I61893789"]},{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111597317","display_name":"R-U Ebert","orcid":null},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"R-U Ebert","raw_affiliation_strings":["UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048249824","display_name":"Ralph K\u00fchne","orcid":"https://orcid.org/0000-0002-0916-4904"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"R K\u00fchne","raw_affiliation_strings":["UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046137201","display_name":"Gerrit Sch\u00fc\u00fcrmann","orcid":"https://orcid.org/0000-0002-3789-1703"},"institutions":[{"id":"https://openalex.org/I137479271","display_name":"Helmholtz Centre for Environmental Research","ror":"https://ror.org/000h6jb29","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I137479271"]},{"id":"https://openalex.org/I61893789","display_name":"TU Bergakademie Freiberg","ror":"https://ror.org/031vc2293","country_code":"DE","type":"education","lineage":["https://openalex.org/I61893789"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"G Sch\u00fc\u00fcrmann","raw_affiliation_strings":["Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Organic Chemistry, TU Bergakademie Freiberg, Freiberg, Germany","institution_ids":["https://openalex.org/I61893789"]},{"raw_affiliation_string":"UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Leipzig, Germany","institution_ids":["https://openalex.org/I137479271"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.07450937,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"3","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.983299970626831,"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":0.983299970626831,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9815000295639038,"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/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9573000073432922,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical 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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8320745229721069},{"id":"https://openalex.org/keywords/tautomer","display_name":"Tautomer","score":0.7545949220657349},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5960938334465027},{"id":"https://openalex.org/keywords/management-science","display_name":"Management science","score":0.39599040150642395},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3815172612667084},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.33157044649124146},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3290193974971771},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2737395167350769},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21787413954734802},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.11442264914512634},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09477123618125916}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8320745229721069},{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.7545949220657349},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5960938334465027},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.39599040150642395},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3815172612667084},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.33157044649124146},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3290193974971771},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2737395167350769},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21787413954734802},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.11442264914512634},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09477123618125916}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-3-s1-p24","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p24","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-P24","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:2091959","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3083579","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-3-s1-p24","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p24","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-3-S1-P24","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1979820142.pdf","grobid_xml":"https://content.openalex.org/works/W1979820142.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2105466274","https://openalex.org/W2010636594","https://openalex.org/W4283711622","https://openalex.org/W2000027971","https://openalex.org/W2049273629","https://openalex.org/W3002554271","https://openalex.org/W2914268038","https://openalex.org/W1993849124","https://openalex.org/W2417721574","https://openalex.org/W2900716511"],"abstract_inverted_index":{"For":[0,124],"molecules":[1],"with":[2,144],"mobile":[3],"hydrogen":[4,27],"atoms,":[5],"the":[6,22,25,55,67,88,91,97,109,127,130,134,148,161,183,201,214],"result":[7],"of":[8,24,51,61,71,90,101,111,129,147,152,164,172,174,186,192],"quantitative":[9],"structure-activity":[10],"relationships":[11],"(QSARs)":[12],"as":[13,15,86],"well":[14],"quantum":[16],"chemical":[17],"geometry":[18,115],"optimisation":[19,116],"depends":[20],"on":[21],"position":[23],"respective":[26],"atoms.":[28],"Thus":[29],"to":[30,36,108,120,133],"obtain":[31],"reliable":[32],"results,":[33],"tautomerism":[34,52,153,165],"needs":[35],"be":[37],"taken":[38],"into":[39],"account.\r\n\r\nWith":[40],"our":[41],"in-house":[42],"software":[43],"ChemProp,":[44],"we":[45,141],"set":[46,60],"up":[47,143],"four":[48],"different":[49,81,135],"kinds":[50],"and":[53,166,213,217],"generated":[54,112],"tautomers":[56,82,173],"for":[57,87,154,189,225],"a":[58,145,168,175],"random":[59],"approximately":[62],"1000":[63],"structures":[64],"included":[65],"in":[66,104],"EINECS":[68],"(European":[69],"Inventory":[70],"Existing":[72],"Commercial":[73],"Chemical":[74],"Substances)":[75],"database.":[76],"In":[77],"total,":[78],"around":[79],"20000":[80],"were":[83,106],"obtained.\r\n\r\nDifferent":[84],"QSARs,":[85],"prediction":[89],"partition":[92],"coefficient":[93],"blood/air":[94],"(Kba)":[95],"or":[96],"primary":[98],"biotransformation":[99],"half-lives":[100],"organic":[102],"chemicals":[103],"fish":[105],"applied":[107],"subset":[110],"compounds.":[113],"AM1":[114],"is":[117],"done":[118],"additionally":[119],"each":[121,125],"single":[122],"structure.":[123,178],"substance,":[126],"variability":[128],"results":[131],"due":[132],"tautomer":[136],"forms":[137,191],"has":[138,196],"been":[139,197],"inspected.\r\n\r\nFinally,":[140],"come":[142],"suggestion":[146],"most":[149],"stable":[150],"definition":[151,159],"computer":[155],"supported":[156,199],"generation.":[157],"This":[158],"includes":[160],"major":[162],"cases":[163],"allows":[167],"suitable,":[169],"fast":[170],"generation":[171],"given":[176],"input":[177],"Furthermore":[179],"it":[180],"mostly":[181],"covers":[182],"extreme":[184],"values":[185],"QSAR":[187],"predictions":[188],"tautomeric":[190],"one":[193],"structure.\r\n\r\nThis":[194],"study":[195],"financially":[198],"by":[200],"EU":[202],"project":[203],"OSIRIS":[204],"(IP,":[205],"contract":[206],"no.":[207],"037017),":[208],"2FUN":[209],"(contract":[210],"No.":[211],"036976)":[212],"Helmholtz":[215,221],"Impulse":[216],"Networking":[218],"Fund":[219],"through":[220],"Interdisciplinary":[222],"Graduate":[223],"School":[224],"Environmental":[226],"Research":[227],"(HIGRADE).":[228]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}