{"id":"https://openalex.org/W76034166","doi":null,"title":"Predicting ADME properties and side effects: the BioPrint approach.","display_name":"Predicting ADME properties and side effects: the BioPrint approach.","publication_year":2003,"publication_date":"2003-07-01","ids":{"openalex":"https://openalex.org/W76034166","mag":"76034166","pmid":"https://pubmed.ncbi.nlm.nih.gov/12951810"},"language":"en","primary_location":{"id":"pmid:12951810","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12951810","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,"listed_in":[],"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":"Current opinion in drug discovery & development","raw_type":"Journal Article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["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/A5042100082","display_name":"Cecile Marie Krejsa","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Cecile M Krejsa","raw_affiliation_strings":["Cerep, 15318 NE 95th Street, Redmon, WA 98052, USA. ckrejsa@cerep.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cerep, 15318 NE 95th Street, Redmon, WA 98052, USA. ckrejsa@cerep.com","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714","observed_orcids":["https://orcid.org/0000-0003-0173-5714"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Dragos Horvath","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015427538","display_name":"Sherri L. Rogalski","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sherri L Rogalski","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015057795","display_name":"Julie E. Penzotti","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Julie E Penzotti","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110163434","display_name":"Boryeu Mao","orcid":"https://orcid.org/0000-0002-5347-9073","observed_orcids":["https://orcid.org/0000-0002-5347-9073"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Boryeu Mao","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074842606","display_name":"Fr\u00e9d\u00e9rique Barbosa","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Fr\u00e9d\u00e9rique Barbosa","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5026162702","display_name":"Jacques Migeon","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jacques C Migeon","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.7998,"has_fulltext":false,"cited_by_count":175,"citation_normalized_percentile":{"value":0.96568899,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":100},"biblio":{"volume":"6","issue":"4","first_page":"470","last_page":"80"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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"}},{"id":"https://openalex.org/T12281","display_name":"Animal testing and alternatives","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3404","display_name":"Small Animals"},"field":{"id":"https://openalex.org/fields/34","display_name":"Veterinary"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/adme-prediction","display_name":"ADME prediction","score":0.953000009059906},{"id":"https://openalex.org/keywords/adverse-drug-reactions","display_name":"adverse drug reactions","score":0.9909999966621399},{"id":"https://openalex.org/keywords/pharmacoinformatics","display_name":"pharmacoinformatics","score":0.8980000019073486},{"id":"https://openalex.org/keywords/linear-modeling","display_name":"linear modeling","score":0.49900001287460327},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"pharmacokinetics","score":0.7260000109672546},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.8009999990463257},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"drug discovery","score":0.6570000052452087},{"id":"https://openalex.org/keywords/in-vitro-in-vivo-correlation","display_name":"in vitro-in vivo correlation","score":0.5759999752044678},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.460999995470047}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.94957435131073},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6549733877182007},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6025468111038208},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6000443696975708},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5502488613128662},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.46163082122802734},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.4514755308628082},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.42400458455085754},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.42289653420448303},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.37883850932121277},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.35509321093559265},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2826322317123413},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2353326380252838},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1803780496120453},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.14628690481185913},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11040592193603516},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"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":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004357","descriptor_name":"Drug Synergism","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":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011237","descriptor_name":"Predictive Value of Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065690","descriptor_name":"Cytochrome P-450 CYP2D6 Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"pmid:12951810","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12951810","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,"listed_in":[],"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":"Current opinion in drug discovery & development","raw_type":"Journal Article"},{"id":"mag:76034166","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12951810","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,"listed_in":[],"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":null,"is_accepted":false,"is_published":false,"raw_source_name":"PubMed","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":0.5683000087738037}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1540610589","https://openalex.org/W1545231783","https://openalex.org/W1965807998","https://openalex.org/W1974875661","https://openalex.org/W1981802097","https://openalex.org/W1987118114","https://openalex.org/W1991443437","https://openalex.org/W1993984872","https://openalex.org/W2002733813","https://openalex.org/W2005263430","https://openalex.org/W2011505858","https://openalex.org/W2019214599","https://openalex.org/W2019980219","https://openalex.org/W2021083597","https://openalex.org/W2030686695","https://openalex.org/W2036298287","https://openalex.org/W2041909191","https://openalex.org/W2042511069","https://openalex.org/W2050746665","https://openalex.org/W2070074841","https://openalex.org/W2075739859","https://openalex.org/W2084375116","https://openalex.org/W2110980033","https://openalex.org/W2120540345","https://openalex.org/W2131009224","https://openalex.org/W2134552503","https://openalex.org/W2269517154","https://openalex.org/W2412882452","https://openalex.org/W2417666248"],"related_works":["https://openalex.org/W4391927599","https://openalex.org/W4388637044","https://openalex.org/W1560656736","https://openalex.org/W2413819122","https://openalex.org/W7117689852","https://openalex.org/W7204474287","https://openalex.org/W2168493021","https://openalex.org/W7095167549","https://openalex.org/W2590775480","https://openalex.org/W7143614628"],"abstract_inverted_index":{"Computational":[0],"methods":[1,223],"are":[2,147],"increasingly":[3],"used":[4,156],"to":[5,34,60,129,161,175,224],"streamline":[6],"and":[7,12,22,25,52,97,103,106,116,139,186,204,213,217],"enhance":[8],"the":[9,35,47,65,79,123,177,198,209,218],"lead":[10,140],"discovery":[11],"optimization":[13],"process.":[14],"However,":[15],"accurate":[16],"prediction":[17],"of":[18,37,49,73,91,125,133,179,200,211,220],"absorption,":[19],"distribution,":[20],"metabolism":[21],"excretion":[23],"(ADME)":[24],"adverse":[26],"drug":[27,180],"reactions":[28],"(ADR)":[29],"is":[30,89],"often":[31],"difficult,":[32],"due":[33],"complexity":[36],"underlying":[38],"physiological":[39],"mechanisms.":[40],"Modeling":[41],"approaches":[42],"have":[43,121],"been":[44],"hampered":[45],"by":[46,70,149],"lack":[48],"large,":[50],"robust":[51],"standardized":[53],"training":[54,201],"datasets.":[55],"In":[56,192],"an":[57],"extensive":[58],"effort":[59,174],"build":[61],"such":[62],"a":[63,131,172],"dataset,":[64],"BioPrint":[66,168],"database":[67,88],"was":[68],"constructed":[69],"systematic":[71,173],"profiling":[72],"nearly":[74],"all":[75],"drugs":[76],"available":[77],"on":[78,144],"market,":[80],"as":[81,83,157],"well":[82],"numerous":[84],"reference":[85],"compounds.":[86],"The":[87,167],"composed":[90],"several":[92],"large":[93],"datasets:":[94],"compound":[95,159],"structures":[96],"molecular":[98],"descriptors,":[99],"in":[100,150,164,188,206,221],"vitro":[101,151],"ADME":[102],"pharmacology":[104],"profiles,":[105],"complementary":[107],"clinical":[108,227],"data":[109,120],"including":[110],"therapeutic":[111],"use":[112,219],"information,":[113],"pharmacokinetics":[114],"profiles":[115],"ADR":[117],"profiles.":[118],"These":[119],"allowed":[122],"development":[124],"computational":[126,134],"tools":[127],"designed":[128],"integrate":[130],"program":[132],"chemistry":[135],"into":[136],"library":[137],"design":[138],"development.":[141],"Models":[142],"based":[143],"chemical":[145],"structure":[146],"strengthened":[148],"results":[152],"that":[153],"can":[154],"be":[155],"additional":[158],"descriptors":[160],"predict":[162,225],"complex":[163],"vivo":[165,190],"endpoints.":[166],"pharmacoinformatics":[169],"platform":[170],"represents":[171],"accelerate":[176],"process":[178],"discovery,":[181],"improve":[182],"quantitative":[183],"structure-activity":[184],"relationships":[185],"develop":[187],"vitro/in":[189],"associations.":[191],"this":[193],"review,":[194],"we":[195],"will":[196],"discuss":[197],"importance":[199],"set":[202],"size":[203],"diversity":[205],"model":[207],"development,":[208],"implementation":[210],"linear":[212],"neighborhood":[214],"modeling":[215],"approaches,":[216],"silico":[222],"potential":[226],"liabilities.":[228]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":15},{"year":2012,"cited_by_count":15}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}