{"id":"https://openalex.org/W2050847085","doi":"https://doi.org/10.1021/ci400369z","title":"Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics","display_name":"Visually Interpretable Models of Kinase Selectivity Related Features Derived from Field-Based Proteochemometrics","publication_year":2013,"publication_date":"2013-10-12","ids":{"openalex":"https://openalex.org/W2050847085","doi":"https://doi.org/10.1021/ci400369z","mag":"2050847085","pmid":"https://pubmed.ncbi.nlm.nih.gov/24116714"},"language":"en","primary_location":{"id":"doi:10.1021/ci400369z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400369z","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/A5021946379","display_name":"Vigneshwari Subramanian","orcid":"https://orcid.org/0000-0002-7319-8885"},"institutions":[{"id":"https://openalex.org/I4210118237","display_name":"Orion Corporation (Finland)","ror":"https://ror.org/0296s4x19","country_code":"FI","type":"company","lineage":["https://openalex.org/I4210118237"]},{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I81672605","display_name":"Orion Corporation (United Kingdom)","ror":"https://ror.org/01ny43313","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210118237","https://openalex.org/I81672605"]}],"countries":["FI","GB"],"is_corresponding":true,"raw_author_name":"Vigneshwari Subramanian","raw_affiliation_strings":["Centre\rfor Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","Division\rof Pharmaceutical Chemistry, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","Division#R#of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"],"affiliations":[{"raw_affiliation_string":"Centre\rfor Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I4210118237"]},{"raw_affiliation_string":"Division\rof Pharmaceutical Chemistry, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"Division#R#of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I81672605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020443976","display_name":"Peteris Pr\u016bsis","orcid":null},"institutions":[{"id":"https://openalex.org/I81672605","display_name":"Orion Corporation (United Kingdom)","ror":"https://ror.org/01ny43313","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210118237","https://openalex.org/I81672605"]},{"id":"https://openalex.org/I4210118237","display_name":"Orion Corporation (Finland)","ror":"https://ror.org/0296s4x19","country_code":"FI","type":"company","lineage":["https://openalex.org/I4210118237"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"Peteris Prusis","raw_affiliation_strings":["Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"],"affiliations":[{"raw_affiliation_string":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I4210118237"]},{"raw_affiliation_string":"Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I81672605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109360704","display_name":"Lars\u2010Olof Pietil\u00e4","orcid":null},"institutions":[{"id":"https://openalex.org/I4210118237","display_name":"Orion Corporation (Finland)","ror":"https://ror.org/0296s4x19","country_code":"FI","type":"company","lineage":["https://openalex.org/I4210118237"]},{"id":"https://openalex.org/I81672605","display_name":"Orion Corporation (United Kingdom)","ror":"https://ror.org/01ny43313","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210118237","https://openalex.org/I81672605"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"Lars-Olof Pietil\u00e4","raw_affiliation_strings":["Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"],"affiliations":[{"raw_affiliation_string":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I4210118237"]},{"raw_affiliation_string":"Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I81672605"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003994395","display_name":"Henri Xhaard","orcid":"https://orcid.org/0000-0002-3000-7858"},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Henri Xhaard","raw_affiliation_strings":["Centre\rfor Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","Centre#R#for Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland"],"affiliations":[{"raw_affiliation_string":"Centre\rfor Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"Centre#R#for Drug Research, Faculty of Pharmacy, University of Helsinki, FIN-00014 Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075892383","display_name":"Gerd Wohlfahrt","orcid":"https://orcid.org/0000-0003-0530-2000"},"institutions":[{"id":"https://openalex.org/I4210118237","display_name":"Orion Corporation (Finland)","ror":"https://ror.org/0296s4x19","country_code":"FI","type":"company","lineage":["https://openalex.org/I4210118237"]},{"id":"https://openalex.org/I81672605","display_name":"Orion Corporation (United Kingdom)","ror":"https://ror.org/01ny43313","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210118237","https://openalex.org/I81672605"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"Gerd Wohlfahrt","raw_affiliation_strings":["Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland"],"affiliations":[{"raw_affiliation_string":"Computer-Aided\rDrug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I4210118237"]},{"raw_affiliation_string":"Computer-Aided#R#Drug Design, Orion Pharma, Orionintie 1, FIN-02101 Espoo, Finland","institution_ids":["https://openalex.org/I81672605"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5021946379"],"corresponding_institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210118237","https://openalex.org/I81672605"],"apc_list":null,"apc_paid":null,"fwci":3.6254,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.92985528,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"53","issue":"11","first_page":"3021","last_page":"3030"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"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"}},"topics":[{"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/T12859","display_name":"Cell Image Analysis Techniques","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9671000242233276,"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/artificial-intelligence","display_name":"Artificial intelligence","score":0.4988720417022705},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.47133302688598633},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4681575298309326},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4322279095649719},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.27457112073898315},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.17989808320999146}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4988720417022705},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.47133302688598633},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4681575298309326},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4322279095649719},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.27457112073898315},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17989808320999146},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000255","descriptor_name":"Adenosine Triphosphate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015999","descriptor_name":"Multivariate Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015999","descriptor_name":"Multivariate Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015999","descriptor_name":"Multivariate Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016018","descriptor_name":"Least-Squares Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400369z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400369z","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:24116714","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24116714","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/3","display_name":"Good health and well-being","score":0.47999998927116394}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W255996521","https://openalex.org/W1541995135","https://openalex.org/W1584367161","https://openalex.org/W1835740130","https://openalex.org/W1971315259","https://openalex.org/W1974880836","https://openalex.org/W1975538973","https://openalex.org/W1982131304","https://openalex.org/W1983479017","https://openalex.org/W1995850373","https://openalex.org/W2012500759","https://openalex.org/W2014582878","https://openalex.org/W2016195486","https://openalex.org/W2020293198","https://openalex.org/W2021292491","https://openalex.org/W2024234109","https://openalex.org/W2024356898","https://openalex.org/W2029789136","https://openalex.org/W2031082559","https://openalex.org/W2040951450","https://openalex.org/W2042260244","https://openalex.org/W2063511018","https://openalex.org/W2064264167","https://openalex.org/W2067191435","https://openalex.org/W2067626809","https://openalex.org/W2079212402","https://openalex.org/W2086286404","https://openalex.org/W2089468765","https://openalex.org/W2091758060","https://openalex.org/W2096713193","https://openalex.org/W2098972483","https://openalex.org/W2100772783","https://openalex.org/W2107114161","https://openalex.org/W2118146791","https://openalex.org/W2123676318","https://openalex.org/W2126624551","https://openalex.org/W2127905857","https://openalex.org/W2130119642","https://openalex.org/W2152800101","https://openalex.org/W2152877278","https://openalex.org/W2158863190","https://openalex.org/W2162830271","https://openalex.org/W2167261147","https://openalex.org/W2169678694","https://openalex.org/W2313959235","https://openalex.org/W4249920046","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W2382290278","https://openalex.org/W2478288626","https://openalex.org/W2350741829","https://openalex.org/W2530322880","https://openalex.org/W1596801655"],"abstract_inverted_index":{"Achieving":[0],"selectivity":[1],"for":[2,21,23,52,161],"small":[3],"organic":[4],"molecules":[5],"toward":[6,76],"biological":[7],"targets":[8],"is":[9],"a":[10,57,77,98],"main":[11],"focus":[12],"of":[13,26,30,39,73,121,166,173,179,191],"drug":[14],"discovery":[15],"but":[16,81],"has":[17],"been":[18],"proven":[19],"difficult,":[20],"example,":[22],"kinases":[24,124],"because":[25],"the":[27,37,71,86,157,174,177,189],"high":[28],"similarity":[29],"their":[31],"ATP":[32],"binding":[33,119,181],"pockets.":[34],"To":[35],"support":[36],"design":[38,190],"more":[40],"selective":[41],"inhibitors":[42],"with":[43,48,113],"fewer":[44],"side":[45],"effects":[46],"or":[47],"altered":[49],"target":[50],"profiles":[51],"improved":[53],"efficacy,":[54],"we":[55,94],"developed":[56],"method":[58,101],"combining":[59],"ligand-":[60],"and":[61,91,106,110,135,147,170],"receptor-based":[62],"information.":[63],"Conventional":[64],"QSAR":[65],"models":[66,175],"enable":[67],"one":[68],"to":[69,84,104,115],"study":[70],"interactions":[72,87],"multiple":[74,89,92],"ligands":[75,90,140],"single":[78],"protein":[79,111],"target,":[80],"in":[82],"order":[83],"understand":[85],"between":[88],"proteins,":[93],"have":[95],"used":[96,160],"proteochemometrics,":[97],"multivariate":[99],"statistics":[100],"that":[102],"aims":[103],"combine":[105],"correlate":[107],"both":[108],"ligand":[109,180],"descriptions":[112],"affinity":[114],"receptors.":[116],"The":[117],"superimposed":[118],"sites":[120],"50":[122],"unique":[123],"were":[125,141],"described":[126,142],"by":[127,143],"molecular":[128],"interaction":[129],"fields":[130],"derived":[131],"from":[132],"knowledge-based":[133],"potentials":[134],"Schr\u00f6dinger's":[136],"WaterMap":[137],"software.":[138],"Eighty":[139],"Mold(2),":[144],"Open":[145],"Babel,":[146],"Volsurf":[148],"descriptors.":[149],"Partial":[150],"least-squares":[151],"regression":[152],"including":[153],"cross-terms,":[154],"which":[155,183],"describe":[156],"selectivity,":[158],"was":[159],"model":[162],"building.":[163],"This":[164],"combination":[165],"methods":[167],"allows":[168],"interpretation":[169],"easy":[171],"visualization":[172],"within":[176],"context":[178],"pockets,":[182],"can":[184],"be":[185],"translated":[186],"readily":[187],"into":[188],"novel":[192],"inhibitors.":[193]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
