{"id":"https://openalex.org/W1984416343","doi":"https://doi.org/10.1021/ci300253z","title":"3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions","display_name":"3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions","publication_year":2012,"publication_date":"2012-08-23","ids":{"openalex":"https://openalex.org/W1984416343","doi":"https://doi.org/10.1021/ci300253z","mag":"1984416343","pmid":"https://pubmed.ncbi.nlm.nih.gov/22917472"},"language":"en","primary_location":{"id":"doi:10.1021/ci300253z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300253z","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","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/A5045252920","display_name":"Stefan G\u00fcssregen","orcid":"https://orcid.org/0000-0002-1868-9614"},"institutions":[{"id":"https://openalex.org/I4210138838","display_name":"Sanofi (Germany)","ror":"https://ror.org/03ytdtb31","country_code":"DE","type":"company","lineage":["https://openalex.org/I3018075036","https://openalex.org/I4210138838"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Stefan G\u00fcssregen","raw_affiliation_strings":["Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany"],"affiliations":[{"raw_affiliation_string":"Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210138838"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007864658","display_name":"Hans Matter","orcid":"https://orcid.org/0000-0002-0249-6025"},"institutions":[{"id":"https://openalex.org/I4210138838","display_name":"Sanofi (Germany)","ror":"https://ror.org/03ytdtb31","country_code":"DE","type":"company","lineage":["https://openalex.org/I3018075036","https://openalex.org/I4210138838"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Hans Matter","raw_affiliation_strings":["Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany"],"affiliations":[{"raw_affiliation_string":"Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210138838"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061787871","display_name":"Gerhard He\u00dfler","orcid":"https://orcid.org/0000-0001-5602-0965"},"institutions":[{"id":"https://openalex.org/I4210138838","display_name":"Sanofi (Germany)","ror":"https://ror.org/03ytdtb31","country_code":"DE","type":"company","lineage":["https://openalex.org/I3018075036","https://openalex.org/I4210138838"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerhard Hessler","raw_affiliation_strings":["Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany"],"affiliations":[{"raw_affiliation_string":"Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210138838"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001567277","display_name":"Marco M\u00fcller","orcid":null},"institutions":[{"id":"https://openalex.org/I4210138838","display_name":"Sanofi (Germany)","ror":"https://ror.org/03ytdtb31","country_code":"DE","type":"company","lineage":["https://openalex.org/I3018075036","https://openalex.org/I4210138838"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Marco M\u00fcller","raw_affiliation_strings":["Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany"],"affiliations":[{"raw_affiliation_string":"Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210138838"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102966370","display_name":"Friedemann Schmidt","orcid":"https://orcid.org/0000-0003-0265-0974"},"institutions":[{"id":"https://openalex.org/I4210138838","display_name":"Sanofi (Germany)","ror":"https://ror.org/03ytdtb31","country_code":"DE","type":"company","lineage":["https://openalex.org/I3018075036","https://openalex.org/I4210138838"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Friedemann Schmidt","raw_affiliation_strings":["Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany"],"affiliations":[{"raw_affiliation_string":"Sanofi-Aventis Deutschland GmbH, R&D, LGCR, Structure, Design and Informatics, Building G 878, 65926, Frankfurt am Main, Germany","institution_ids":["https://openalex.org/I4210138838"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017203543","display_name":"Timothy Clark","orcid":"https://orcid.org/0000-0001-7931-4659"},"institutions":[{"id":"https://openalex.org/I63072094","display_name":"University of Portsmouth","ror":"https://ror.org/03ykbk197","country_code":"GB","type":"education","lineage":["https://openalex.org/I63072094"]},{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE","GB"],"is_corresponding":false,"raw_author_name":"Timothy Clark","raw_affiliation_strings":["Centre for Molecular Design, University of Portsmouth, King Henry Building, Portsmouth\rPO1 2DY, United Kingdom","Computer-Chemie-Centrum, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstra\u00dfe 25, 91052 Erlangen, Germany","School of Pharmacy & Biomedical Sciences"],"affiliations":[{"raw_affiliation_string":"Centre for Molecular Design, University of Portsmouth, King Henry Building, Portsmouth\rPO1 2DY, United Kingdom","institution_ids":["https://openalex.org/I63072094"]},{"raw_affiliation_string":"Computer-Chemie-Centrum, Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstra\u00dfe 25, 91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]},{"raw_affiliation_string":"School of Pharmacy & Biomedical Sciences","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5045252920"],"corresponding_institution_ids":["https://openalex.org/I4210138838"],"apc_list":null,"apc_paid":null,"fwci":3.5127,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.9233063,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"52","issue":"9","first_page":"2441","last_page":"2453"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9998999834060669,"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":0.9998999834060669,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.8774929046630859},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6949467658996582},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6616968512535095},{"id":"https://openalex.org/keywords/halogen","display_name":"Halogen","score":0.609161376953125},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5981982946395874},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5333146452903748},{"id":"https://openalex.org/keywords/partial-charge","display_name":"Partial charge","score":0.4712933599948883},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.4663877487182617},{"id":"https://openalex.org/keywords/halogen-bond","display_name":"Halogen bond","score":0.45547178387641907},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.42421233654022217},{"id":"https://openalex.org/keywords/electron-affinity","display_name":"Electron affinity (data page)","score":0.4219020903110504},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.35969772934913635},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2401106357574463},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19270160794258118},{"id":"https://openalex.org/keywords/alkyl","display_name":"Alkyl","score":0.17925217747688293},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1347447633743286},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1138443648815155},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10946148633956909}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.8774929046630859},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6949467658996582},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6616968512535095},{"id":"https://openalex.org/C46062151","wikidata":"https://www.wikidata.org/wiki/Q19605","display_name":"Halogen","level":3,"score":0.609161376953125},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5981982946395874},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5333146452903748},{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.4712933599948883},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4663877487182617},{"id":"https://openalex.org/C23029723","wikidata":"https://www.wikidata.org/wiki/Q1193318","display_name":"Halogen bond","level":4,"score":0.45547178387641907},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.42421233654022217},{"id":"https://openalex.org/C2781238429","wikidata":"https://www.wikidata.org/wiki/Q5358151","display_name":"Electron affinity (data page)","level":3,"score":0.4219020903110504},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.35969772934913635},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2401106357574463},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19270160794258118},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.17925217747688293},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1347447633743286},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1138443648815155},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10946148633956909},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D006219","descriptor_name":"Halogens","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci300253z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300253z","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"},{"id":"pmid:22917472","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22917472","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.6800000071525574,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":67,"referenced_works":["https://openalex.org/W1531401772","https://openalex.org/W1548914255","https://openalex.org/W1964004579","https://openalex.org/W1965146789","https://openalex.org/W1971652848","https://openalex.org/W1976328813","https://openalex.org/W1978648390","https://openalex.org/W1979046104","https://openalex.org/W1980017694","https://openalex.org/W1981218417","https://openalex.org/W1985010001","https://openalex.org/W1994548293","https://openalex.org/W1995307460","https://openalex.org/W1995627555","https://openalex.org/W1997328413","https://openalex.org/W2000534078","https://openalex.org/W2003254548","https://openalex.org/W2003609070","https://openalex.org/W2005051528","https://openalex.org/W2005439733","https://openalex.org/W2006728016","https://openalex.org/W2018398804","https://openalex.org/W2025417017","https://openalex.org/W2025878283","https://openalex.org/W2026598007","https://openalex.org/W2026610312","https://openalex.org/W2033043158","https://openalex.org/W2050378984","https://openalex.org/W2051381895","https://openalex.org/W2055844415","https://openalex.org/W2057213963","https://openalex.org/W2063060349","https://openalex.org/W2063388752","https://openalex.org/W2063779505","https://openalex.org/W2063915017","https://openalex.org/W2066174389","https://openalex.org/W2068559689","https://openalex.org/W2071579644","https://openalex.org/W2072703315","https://openalex.org/W2077973224","https://openalex.org/W2078641649","https://openalex.org/W2079473982","https://openalex.org/W2086190523","https://openalex.org/W2087661061","https://openalex.org/W2094294679","https://openalex.org/W2099866342","https://openalex.org/W2101958915","https://openalex.org/W2103573619","https://openalex.org/W2119892971","https://openalex.org/W2121996197","https://openalex.org/W2134503191","https://openalex.org/W2135725837","https://openalex.org/W2150018158","https://openalex.org/W2155430111","https://openalex.org/W2159356452","https://openalex.org/W2161239029","https://openalex.org/W2164415338","https://openalex.org/W2165639874","https://openalex.org/W2213591582","https://openalex.org/W2221625877","https://openalex.org/W2317057295","https://openalex.org/W2797884766","https://openalex.org/W2977827582","https://openalex.org/W4231136720","https://openalex.org/W4244085510","https://openalex.org/W4248585382","https://openalex.org/W4256064218"],"related_works":["https://openalex.org/W4304175454","https://openalex.org/W1997772366","https://openalex.org/W2791904540","https://openalex.org/W3192387607","https://openalex.org/W2041945799","https://openalex.org/W2734617364","https://openalex.org/W2064202940","https://openalex.org/W2022982893","https://openalex.org/W2067298490","https://openalex.org/W2171571841"],"abstract_inverted_index":{"Current":[0],"3D-QSAR":[1],"methods":[2],"such":[3,73,92,324],"as":[4,61,74,93],"CoMFA":[5,187,224],"or":[6,33,101,174],"CoMSIA":[7],"make":[8],"use":[9],"of":[10,47,49,52,57,124,156,180,193,202,234,260,275,285,291,336],"classical":[11,83,186],"force-field":[12],"approaches":[13],"for":[14,24,117,135,264,278],"calculating":[15],"molecular":[16,87],"fields.":[17],"Thus,":[18],"they":[19,132],"can":[20],"not":[21,111],"adequately":[22],"account":[23],"noncovalent":[25],"interactions":[26,72,337],"involving":[27],"halogen":[28,31,75],"atoms":[29,238],"like":[30],"bonds":[32],"halogen-\u03c0":[34],"interactions.":[35],"These":[36],"deficiencies":[37],"in":[38,178,244,315],"the":[39,45,50,53,62,94,114,122,168,185,189,199,228,232,245,253,276,286,334],"underlying":[40],"force":[41,84],"fields":[42,88,128,146,299],"result":[43],"from":[44,113,223],"lack":[46],"treatment":[48],"anisotropy":[51],"electron":[54,99],"density":[55],"distribution":[56],"those":[58],"atoms,":[59],"known":[60],"\"\u03c3-hole\",":[63],"although":[64],"recent":[65],"developments":[66],"have":[67,80],"begun":[68],"to":[69,129,152,326,329,339],"take":[70],"specific":[71],"bonding":[76],"into":[77,272],"account.":[78],"We":[79,119,141],"now":[81],"replaced":[82],"field":[85,206],"derived":[86,294],"by":[89,213,305],"local":[90,95,98,102,126],"properties":[91],"ionization":[96],"energy,":[97],"affinity,":[100],"polarizability,":[103],"calculated":[104],"using":[105,295],"quantum-mechanical":[106],"(QM)":[107],"techniques":[108],"that":[109,131,198],"do":[110],"suffer":[112],"above":[115],"limitation":[116],"3D-QSAR.":[118],"first":[120],"investigate":[121],"characteristics":[123],"QM-based":[125,204,266],"property":[127,145,205,267,298],"show":[130],"are":[133,249],"suitable":[134,139],"statistical":[136],"analyses":[137],"after":[138],"pretreatment.":[140],"then":[142],"analyze":[143],"these":[144,194],"with":[147,239,310],"partial":[148],"least-squares":[149],"(PLS)":[150],"regression":[151,292],"predict":[153],"biological":[154,311],"affinities":[155],"two":[157,279],"data":[158,256],"sets":[159],"comprising":[160],"factor":[161,229],"Xa":[162,230],"and":[163,182,215,236,282,313,341],"GABA-A/benzodiazepine":[164,254],"receptor":[165,280],"ligands.":[166,287],"While":[167],"resulting":[169,203],"models":[170,207,259,293],"perform":[171],"equally":[172],"well":[173],"even":[175],"slightly":[176],"better":[177],"terms":[179],"consistency":[181],"predictivity":[183,262],"than":[184],"fields,":[188,268],"most":[190],"important":[191],"aspect":[192],"augmented":[195],"field-types":[196],"is":[197],"chemical":[200],"interpretation":[201,290],"reveals":[208],"unique":[209],"SAR":[210,277],"trends":[211],"driven":[212],"electrostatic":[214,225],"polarizability":[216],"effects,":[217],"which":[218],"cannot":[219],"be":[220,327],"extracted":[221],"directly":[222],"maps.":[226],"Within":[227,252],"set,":[231,257],"interaction":[233],"chlorine":[235],"bromine":[237],"a":[240,302],"tyrosine":[241],"side":[242],"chain":[243],"protease":[246],"S1":[247],"pocket":[248],"correctly":[250],"predicted.":[251],"ligand":[255],"PLS":[258],"high":[261],"resulted":[263],"our":[265],"providing":[269],"novel":[270,317,331],"insights":[271],"key":[273],"features":[274],"subtypes":[281],"cross-receptor":[283],"selectivity":[284],"The":[288],"detailed":[289],"improved":[296],"QM-derived":[297],"thus":[300],"provides":[301],"significant":[303],"advantage":[304],"revealing":[306],"chemically":[307],"meaningful":[308],"correlations":[309],"activity":[312],"helps":[314],"understanding":[316],"structure-activity":[318],"relationship":[319],"features.":[320,343],"This":[321],"will":[322],"allow":[323],"knowledge":[325],"used":[328],"design":[330],"molecules":[332],"on":[333],"basis":[335],"additional":[338],"steric":[340],"hydrogen-bonding":[342]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
