{"id":"https://openalex.org/W2295881384","doi":"https://doi.org/10.1021/acs.jcim.5b00255","title":"Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability","display_name":"Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability","publication_year":2015,"publication_date":"2015-07-14","ids":{"openalex":"https://openalex.org/W2295881384","doi":"https://doi.org/10.1021/acs.jcim.5b00255","mag":"2295881384","pmid":"https://pubmed.ncbi.nlm.nih.gov/26170251"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00255","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00255","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/A5100738736","display_name":"Ruifeng Liu","orcid":"https://orcid.org/0000-0001-7582-9217"},"institutions":[{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"funder","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ruifeng Liu","raw_affiliation_strings":["DoD Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","DoD Biotechnology High Performance Computing\rSoftware Applications Institute, Telemedicine and Advanced Technology\rResearch Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States"],"affiliations":[{"raw_affiliation_string":"DoD Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","institution_ids":["https://openalex.org/I2802581893"]},{"raw_affiliation_string":"DoD Biotechnology High Performance Computing\rSoftware Applications Institute, Telemedicine and Advanced Technology\rResearch Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","institution_ids":["https://openalex.org/I2802581893","https://openalex.org/I2800986571"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054201075","display_name":"Patric Schyman","orcid":"https://orcid.org/0000-0002-5739-3891"},"institutions":[{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"funder","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Patric Schyman","raw_affiliation_strings":["DoD Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","DoD Biotechnology High Performance Computing\rSoftware Applications Institute, Telemedicine and Advanced Technology\rResearch Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States"],"affiliations":[{"raw_affiliation_string":"DoD Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","institution_ids":["https://openalex.org/I2802581893"]},{"raw_affiliation_string":"DoD Biotechnology High Performance Computing\rSoftware Applications Institute, Telemedicine and Advanced Technology\rResearch Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","institution_ids":["https://openalex.org/I2802581893","https://openalex.org/I2800986571"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030271505","display_name":"Anders Wallqvist","orcid":"https://orcid.org/0000-0002-9775-7469"},"institutions":[{"id":"https://openalex.org/I2800986571","display_name":"Telemedicine & Advanced Technology Research Center","ror":"https://ror.org/014pvr265","country_code":"US","type":"funder","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2800986571","https://openalex.org/I2802581893"]},{"id":"https://openalex.org/I2802581893","display_name":"United States Army Medical Research and Development Command","ror":"https://ror.org/03cd02q50","country_code":"US","type":"facility","lineage":["https://openalex.org/I106965489","https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I2802581893"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anders Wallqvist","raw_affiliation_strings":["DoD Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","DoD Biotechnology High Performance Computing\rSoftware Applications Institute, Telemedicine and Advanced Technology\rResearch Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States"],"affiliations":[{"raw_affiliation_string":"DoD Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","institution_ids":["https://openalex.org/I2802581893"]},{"raw_affiliation_string":"DoD Biotechnology High Performance Computing\rSoftware Applications Institute, Telemedicine and Advanced Technology\rResearch Center, U.S. Army Medical Research and Materiel Command, MCMR-TT, 504 Scott Street, Fort Detrick, Maryland 21702-5012, United States","institution_ids":["https://openalex.org/I2802581893","https://openalex.org/I2800986571"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5100738736"],"corresponding_institution_ids":["https://openalex.org/I2800986571","https://openalex.org/I2802581893"],"apc_list":null,"apc_paid":null,"fwci":3.6385,"has_fulltext":false,"cited_by_count":49,"citation_normalized_percentile":{"value":0.93587049,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"55","issue":"8","first_page":"1566","last_page":"1575"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9830999970436096,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9620000123977661,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.935566782951355},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6986865401268005},{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.5832520127296448},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5681799650192261},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5339613556861877},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.5135416984558105},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.44895848631858826},{"id":"https://openalex.org/keywords/predictive-modelling","display_name":"Predictive modelling","score":0.4389655590057373},{"id":"https://openalex.org/keywords/cross-validation","display_name":"Cross-validation","score":0.42353880405426025},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.4212576746940613},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3477782905101776},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.20461058616638184}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.935566782951355},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6986865401268005},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.5832520127296448},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5681799650192261},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5339613556861877},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.5135416984558105},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.44895848631858826},{"id":"https://openalex.org/C45804977","wikidata":"https://www.wikidata.org/wiki/Q7239673","display_name":"Predictive modelling","level":2,"score":0.4389655590057373},{"id":"https://openalex.org/C27181475","wikidata":"https://www.wikidata.org/wiki/Q541014","display_name":"Cross-validation","level":2,"score":0.42353880405426025},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.4212576746940613},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3477782905101776},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20461058616638184},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004355","descriptor_name":"Drug Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004355","descriptor_name":"Drug Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004355","descriptor_name":"Drug Stability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008862","descriptor_name":"Microsomes, Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008862","descriptor_name":"Microsomes, Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008862","descriptor_name":"Microsomes, Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","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":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":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00255","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00255","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:26170251","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26170251","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":[{"score":0.7599999904632568,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G5851990620","display_name":null,"funder_award_id":"CBCall14-CBS-05-2-0007","funder_id":"https://openalex.org/F4320332186","funder_display_name":"Defense Threat Reduction Agency"}],"funders":[{"id":"https://openalex.org/F4320332186","display_name":"Defense Threat Reduction Agency","ror":"https://ror.org/04tz64554"},{"id":"https://openalex.org/F4320338280","display_name":"Medical Research and Materiel Command","ror":"https://ror.org/03cd02q50"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W399745062","https://openalex.org/W1521626043","https://openalex.org/W1981411466","https://openalex.org/W1988037271","https://openalex.org/W1988195734","https://openalex.org/W1989629861","https://openalex.org/W2019315584","https://openalex.org/W2019678805","https://openalex.org/W2021444228","https://openalex.org/W2034555045","https://openalex.org/W2047860814","https://openalex.org/W2049812048","https://openalex.org/W2054111413","https://openalex.org/W2072863084","https://openalex.org/W2075221169","https://openalex.org/W2096541451","https://openalex.org/W2141684093","https://openalex.org/W2153863665","https://openalex.org/W2167130649","https://openalex.org/W2345043237","https://openalex.org/W2356379002","https://openalex.org/W2911964244","https://openalex.org/W4406065843"],"related_works":["https://openalex.org/W2080075000","https://openalex.org/W2083497194","https://openalex.org/W3191198889","https://openalex.org/W2033669961","https://openalex.org/W2000912523","https://openalex.org/W2000473249","https://openalex.org/W2791534013","https://openalex.org/W4399767560","https://openalex.org/W2040236930","https://openalex.org/W2944249082"],"abstract_inverted_index":{"To":[0],"lower":[1],"the":[2,8,85,132,178,204,222],"possibility":[3],"of":[4,15,28,77,87,93,102,109,134,211,226],"late-stage":[5],"failures":[6],"in":[7,29,32,36,41,221,243],"drug":[9],"development":[10],"process,":[11],"an":[12,107],"up-front":[13],"assessment":[14],"absorption,":[16],"distribution,":[17],"metabolism,":[18],"elimination,":[19],"and":[20,31,51,123,181,196,253],"toxicity":[21],"is":[22,39,64,81,234,256],"commonly":[23],"implemented":[24],"through":[25],"a":[26,208,244],"battery":[27],"silico":[30,42],"vitro":[33,37],"assays.":[34],"As":[35],"data":[38,91,117,152,179,185,216,265],"accumulated,":[40],"quantitative":[43],"structure-activity":[44],"relationship":[45],"(QSAR)":[46],"models":[47,104,174,195,260],"can":[48],"be":[49,241],"trained":[50],"used":[52],"to":[53,183,247,258,266],"assess":[54,248],"compounds":[55,214],"even":[56],"before":[57],"they":[58],"are":[59],"synthesized.":[60],"Even":[61],"though":[62],"it":[63,255],"generally":[65],"recognized":[66],"that":[67,142,190,197,235],"QSAR":[68,103,237],"model":[69,78,136,163,238],"performance":[70,79,137,164,225],"deteriorates":[71],"over":[72],"time,":[73],"rigorous":[74],"independent":[75],"studies":[76],"deterioration":[80],"typically":[82],"hindered":[83],"by":[84,145],"lack":[86],"publicly":[88,110],"available":[89,111,150],"large":[90],"sets":[92],"structurally":[94],"diverse":[95],"compounds.":[96],"Here,":[97],"we":[98,130,160,171,188],"investigated":[99],"predictive":[100,194,251],"properties":[101],"derived":[105],"from":[106,165,215],"assembly":[108],"human":[112],"liver":[113],"microsomal":[114],"(HLM)":[115],"stability":[116],"using":[118],"variable":[119],"nearest":[120],"neighbor":[121],"(v-NN)":[122],"random":[124],"forest":[125],"(RF)":[126],"methods.":[127,168],"In":[128],"particular,":[129],"evaluated":[131,144],"degree":[133],"time-dependent":[135,245],"deterioration.":[138],"Our":[139],"results":[140],"show":[141],"when":[143,170,177,207],"10-fold":[146],"cross-validation":[147],"with":[148,261],"all":[149],"HLM":[151,173],"randomly":[153,212],"distributed":[154],"among":[155],"10":[156],"equal-sized":[157],"validation":[158],"groups,":[159],"achieved":[161],"high-quality":[162],"both":[166,227],"machine-learning":[167,228],"However,":[169],"developed":[172],"based":[175],"on":[176],"appeared":[180],"tried":[182],"predict":[184],"published":[186,217],"later,":[187],"found":[189],"neither":[191],"method":[192],"produced":[193],"their":[198,249],"applicability":[199],"was":[200],"dramatically":[201],"reduced.":[202],"On":[203],"other":[205],"hand,":[206],"small":[209],"percentage":[210],"selected":[213],"later":[218],"were":[219],"included":[220],"training":[223],"set,":[224],"methods":[229],"improved":[230],"significantly.":[231],"The":[232],"implication":[233],"1)":[236],"quality":[239],"should":[240],"analyzed":[242],"manner":[246],"true":[250],"power":[252],"2)":[254],"imperative":[257],"retrain":[259],"any":[262],"up-to-date":[263],"experimental":[264],"ensure":[267],"maximum":[268],"applicability.":[269]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":10},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}