{"id":"https://openalex.org/W2043665923","doi":"https://doi.org/10.1021/ci9001469","title":"Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling","display_name":"Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling","publication_year":2009,"publication_date":"2009-08-31","ids":{"openalex":"https://openalex.org/W2043665923","doi":"https://doi.org/10.1021/ci9001469","mag":"2043665923"},"language":"en","primary_location":{"id":"doi:10.1021/ci9001469","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9001469","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","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/A5006812020","display_name":"Nocker Monika","orcid":null},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["AT","DE"],"is_corresponding":true,"raw_author_name":"Monika Nocker","raw_affiliation_strings":["Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany"],"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany","institution_ids":["https://openalex.org/I1330995197","https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065689782","display_name":"Sandra Handschuh","orcid":null},"institutions":[{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]},{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT","DE"],"is_corresponding":false,"raw_author_name":"Sandra Handschuh","raw_affiliation_strings":["Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany"],"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany","institution_ids":["https://openalex.org/I1330995197","https://openalex.org/I190249584"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053568658","display_name":"Christofer S. Tautermann","orcid":"https://orcid.org/0000-0002-6935-6940"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["AT","DE"],"is_corresponding":false,"raw_author_name":"Christofer Tautermann","raw_affiliation_strings":["Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany"],"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany","institution_ids":["https://openalex.org/I1330995197","https://openalex.org/I190249584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028405436","display_name":"Klaus R. Liedl","orcid":"https://orcid.org/0000-0002-0985-2299"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["AT","DE"],"is_corresponding":false,"raw_author_name":"Klaus R. Liedl","raw_affiliation_strings":["Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany"],"affiliations":[{"raw_affiliation_string":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach/Riss, Germany","institution_ids":["https://openalex.org/I1330995197","https://openalex.org/I190249584"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5006812020"],"corresponding_institution_ids":["https://openalex.org/I1330995197","https://openalex.org/I190249584"],"apc_list":null,"apc_paid":null,"fwci":3.2574,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.93043777,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"49","issue":"9","first_page":"2067","last_page":"2076"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9994000196456909,"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"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9991999864578247,"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":0.9988999962806702,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.7294726967811584},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6741415858268738},{"id":"https://openalex.org/keywords/acceptor","display_name":"Acceptor","score":0.6696342825889587},{"id":"https://openalex.org/keywords/polar-effect","display_name":"Polar effect","score":0.5584558844566345},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5391374826431274},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5224639177322388},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.49791741371154785},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.49749186635017395},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.4927869141101837},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.20398366451263428},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15679937601089478},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.15115773677825928}],"concepts":[{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.7294726967811584},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6741415858268738},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.6696342825889587},{"id":"https://openalex.org/C35396096","wikidata":"https://www.wikidata.org/wiki/Q3238654","display_name":"Polar effect","level":2,"score":0.5584558844566345},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5391374826431274},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5224639177322388},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.49791741371154785},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.49749186635017395},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.4927869141101837},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.20398366451263428},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15679937601089478},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.15115773677825928},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci9001469","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9001469","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W72251605","https://openalex.org/W1499420091","https://openalex.org/W1504770578","https://openalex.org/W1604178629","https://openalex.org/W1841699559","https://openalex.org/W1969971218","https://openalex.org/W1970389871","https://openalex.org/W1971911697","https://openalex.org/W1979104402","https://openalex.org/W1984385175","https://openalex.org/W1992116408","https://openalex.org/W2007671735","https://openalex.org/W2008041424","https://openalex.org/W2025835993","https://openalex.org/W2030092313","https://openalex.org/W2032472159","https://openalex.org/W2033620375","https://openalex.org/W2035277155","https://openalex.org/W2055125957","https://openalex.org/W2058450979","https://openalex.org/W2058698413","https://openalex.org/W2060011480","https://openalex.org/W2069769758","https://openalex.org/W2069972005","https://openalex.org/W2080173117","https://openalex.org/W2082917109","https://openalex.org/W2090907772","https://openalex.org/W2098622919","https://openalex.org/W2121844256","https://openalex.org/W2122889185","https://openalex.org/W2128607364","https://openalex.org/W2134466869","https://openalex.org/W2140992384","https://openalex.org/W2148941593","https://openalex.org/W2148946251","https://openalex.org/W2158886572","https://openalex.org/W2951672535"],"related_works":["https://openalex.org/W3187200704","https://openalex.org/W2903287478","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W1990832091","https://openalex.org/W4240532245","https://openalex.org/W1961356786","https://openalex.org/W4392059316","https://openalex.org/W2073233024","https://openalex.org/W1966443150"],"abstract_inverted_index":{"Hybrid":[0],"density":[1],"functional":[2],"theory":[3],"calculations":[4,29],"are":[5,125],"used":[6],"to":[7,35,107],"investigate":[8],"the":[9,72,93,110,114],"strength":[10],"of":[11,14,59,71,101,113],"hydrogen":[12,118],"bonds":[13,119],"structurally":[15],"different":[16],"molecules":[17,124],"in":[18,26],"complex":[19],"with":[20,30,38,78,86],"a":[21,69],"standard":[22],"donor":[23,91],"and":[24,49,65,82,122],"acceptor":[25,77],"vacuo.":[27],"B3LYP/aug-cc-pVDZ":[28],"one":[31],"angle":[32],"constraint":[33],"lead":[34],"excellent":[36],"correlations":[37],"experimental":[39],"data":[40],"(R2":[41],"=":[42,45,51,54],"0.94,":[43],"sy":[44,53],"0.45":[46],"for":[47,56,129],"acceptors":[48],"R2":[50],"0.77,":[52],"0.88":[55],"donors).":[57],"Substitutions":[58],"aromatic":[60],"systems":[61,92],"by":[62,84],"electron":[63,79,87],"donating":[64,80],"-withdrawing":[66],"groups":[67,81],"show":[68],"reinforcement":[70],"interaction":[73],"when":[74],"substituting":[75],"an":[76,126],"weakening":[83],"substitution":[85],"withdrawing":[88],"groups.":[89],"For":[90],"opposite":[94],"effect":[95],"can":[96],"be":[97,105],"observed.":[98],"Drug":[99],"design":[100],"novel":[102],"ligands":[103],"will":[104],"able":[106],"profit":[108],"from":[109],"predictive":[111],"power":[112],"method":[115],"established,":[116],"as":[117],"between":[120],"receptor":[121],"drug":[123],"important":[127],"criterion":[128],"binding":[130],"affinities.":[131]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":4},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":7}],"updated_date":"2026-04-17T18:11:37.981687","created_date":"2016-06-24T00:00:00"}