{"id":"https://openalex.org/W1596481777","doi":"https://doi.org/10.1023/a:1024582008908","title":"Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA","display_name":"Predicting drug pharmacokinetic properties using molecular interaction fields and SIMCA","publication_year":2003,"publication_date":"2003-01-01","ids":{"openalex":"https://openalex.org/W1596481777","doi":"https://doi.org/10.1023/a:1024582008908","mag":"1596481777","pmid":"https://pubmed.ncbi.nlm.nih.gov/12926856"},"language":"en","primary_location":{"id":"doi:10.1023/a:1024582008908","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1024582008908","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5032056336","display_name":"Philippa R. N. Wolohan","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Philippa R.N. Wolohan","raw_affiliation_strings":["Tripos, Inc., 1699 South Hanley Road, Saint Louis, Missouri 63144, USA. pwolohan@tripos.com","Tripos, Inc., Saint Louis, USA"],"affiliations":[{"raw_affiliation_string":"Tripos, Inc., 1699 South Hanley Road, Saint Louis, Missouri 63144, USA. pwolohan@tripos.com","institution_ids":[]},{"raw_affiliation_string":"Tripos, Inc., Saint Louis, USA","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048661632","display_name":"Robert D. Clark","orcid":"https://orcid.org/0000-0001-9509-8132"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Robert D. Clark","raw_affiliation_strings":["Tripos, Inc., 1699 South Hanley Road, Saint Louis, Missouri, 63144, USA","Tripos, Inc., Saint Louis, USA"],"affiliations":[{"raw_affiliation_string":"Tripos, Inc., 1699 South Hanley Road, Saint Louis, Missouri, 63144, USA","institution_ids":[]},{"raw_affiliation_string":"Tripos, Inc., Saint Louis, USA","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5032056336"],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.5659,"has_fulltext":false,"cited_by_count":30,"citation_normalized_percentile":{"value":0.88957121,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"17","issue":"1","first_page":"65","last_page":"76"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.994700014591217,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9941999912261963,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.7207834124565125},{"id":"https://openalex.org/keywords/bioavailability","display_name":"Bioavailability","score":0.6621533036231995},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5359042286872864},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.5305400490760803},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5246903300285339},{"id":"https://openalex.org/keywords/pharmacokinetics","display_name":"Pharmacokinetics","score":0.508018970489502},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.49315279722213745},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4690696895122528},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4632687568664551},{"id":"https://openalex.org/keywords/absorption","display_name":"Absorption (acoustics)","score":0.41781073808670044},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.39487117528915405},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3926295042037964},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2081831693649292},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.20721721649169922},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.1777283251285553},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09644168615341187},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08547279238700867},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08162185549736023}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.7207834124565125},{"id":"https://openalex.org/C181389837","wikidata":"https://www.wikidata.org/wiki/Q461809","display_name":"Bioavailability","level":2,"score":0.6621533036231995},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5359042286872864},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.5305400490760803},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5246903300285339},{"id":"https://openalex.org/C112705442","wikidata":"https://www.wikidata.org/wiki/Q323936","display_name":"Pharmacokinetics","level":2,"score":0.508018970489502},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.49315279722213745},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4690696895122528},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4632687568664551},{"id":"https://openalex.org/C125287762","wikidata":"https://www.wikidata.org/wiki/Q1758948","display_name":"Absorption (acoustics)","level":2,"score":0.41781073808670044},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.39487117528915405},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3926295042037964},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2081831693649292},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.20721721649169922},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.1777283251285553},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09644168615341187},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08547279238700867},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08162185549736023},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001693","descriptor_name":"Biological Transport, Active","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001693","descriptor_name":"Biological Transport, Active","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001693","descriptor_name":"Biological Transport, Active","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001812","descriptor_name":"Blood-Brain Barrier","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":"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":"D007413","descriptor_name":"Intestinal Mucosa","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007413","descriptor_name":"Intestinal Mucosa","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D007413","descriptor_name":"Intestinal Mucosa","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","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":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1024582008908","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1024582008908","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:12926856","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12926856","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7900000214576721,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1497828738","https://openalex.org/W1516061977","https://openalex.org/W1564102867","https://openalex.org/W1596283370","https://openalex.org/W1905339962","https://openalex.org/W1986724907","https://openalex.org/W1989451208","https://openalex.org/W1990057891","https://openalex.org/W1997306366","https://openalex.org/W2003873735","https://openalex.org/W2008517160","https://openalex.org/W2016568950","https://openalex.org/W2026610312","https://openalex.org/W2033495141","https://openalex.org/W2035830147","https://openalex.org/W2053073229","https://openalex.org/W2063060349","https://openalex.org/W2070074841","https://openalex.org/W2070121517","https://openalex.org/W2082085879","https://openalex.org/W2091758060","https://openalex.org/W2094750196","https://openalex.org/W2134344823","https://openalex.org/W2153246785","https://openalex.org/W2161239029","https://openalex.org/W2416348239","https://openalex.org/W2478269152","https://openalex.org/W2950267159","https://openalex.org/W4245934167","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2169495846","https://openalex.org/W1972857466","https://openalex.org/W2088837113","https://openalex.org/W942515233","https://openalex.org/W2156868660","https://openalex.org/W1987184004","https://openalex.org/W4220992614","https://openalex.org/W1978931025","https://openalex.org/W1518515965","https://openalex.org/W3159291941"],"abstract_inverted_index":null,"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
