{"id":"https://openalex.org/W2074932656","doi":"https://doi.org/10.1007/s10822-009-9261-8","title":"QSAR application for the prediction of compound permeability with in silico descriptors in practical use","display_name":"QSAR application for the prediction of compound permeability with in silico descriptors in practical use","publication_year":2009,"publication_date":"2009-02-24","ids":{"openalex":"https://openalex.org/W2074932656","doi":"https://doi.org/10.1007/s10822-009-9261-8","mag":"2074932656","pmid":"https://pubmed.ncbi.nlm.nih.gov/19241121"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-009-9261-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-009-9261-8","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/A5068597295","display_name":"Kazuya Nakao","orcid":null},"institutions":[{"id":"https://openalex.org/I4210131470","display_name":"Wakayama Prefectural Tanabe High School","ror":"https://ror.org/03dywws23","country_code":"JP","type":"education","lineage":["https://openalex.org/I4210131470"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kazuya Nakao","raw_affiliation_strings":["Tanabe Seiyaku, Co. Ltd, Osaka, 532-8505, Japan","Tanabe Seiyaku, Co. Ltd, Osaka, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tanabe Seiyaku, Co. Ltd, Osaka, 532-8505, Japan","institution_ids":["https://openalex.org/I4210131470"]},{"raw_affiliation_string":"Tanabe Seiyaku, Co. Ltd, Osaka, Japan","institution_ids":["https://openalex.org/I4210131470"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108399545","display_name":"Masaaki Fujikawa","orcid":null},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Masaaki Fujikawa","raw_affiliation_strings":["Division of Environmental Science and Technology, Graduate School of Agriculture, Kyoto University, Kyoto, 606-8502, Japan","Division of Environmental Science and Technology, Graduate School of Agriculture Kyoto University Kyoto Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Environmental Science and Technology, Graduate School of Agriculture, Kyoto University, Kyoto, 606-8502, Japan","institution_ids":["https://openalex.org/I22299242"]},{"raw_affiliation_string":"Division of Environmental Science and Technology, Graduate School of Agriculture Kyoto University Kyoto Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113920441","display_name":"Ryo Shimizu","orcid":"https://orcid.org/0009-0001-5962-1106"},"institutions":[{"id":"https://openalex.org/I4210131470","display_name":"Wakayama Prefectural Tanabe High School","ror":"https://ror.org/03dywws23","country_code":"JP","type":"education","lineage":["https://openalex.org/I4210131470"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Ryo Shimizu","raw_affiliation_strings":["Tanabe Seiyaku, Co. Ltd, Osaka, 532-8505, Japan","Tanabe Seiyaku, Co. Ltd, Osaka, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tanabe Seiyaku, Co. Ltd, Osaka, 532-8505, Japan","institution_ids":["https://openalex.org/I4210131470"]},{"raw_affiliation_string":"Tanabe Seiyaku, Co. Ltd, Osaka, Japan","institution_ids":["https://openalex.org/I4210131470"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026604736","display_name":"Miki Akamatsu","orcid":null},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Miki Akamatsu","raw_affiliation_strings":["Division of Environmental Science and Technology, Graduate School of Agriculture, Kyoto University, Kyoto, 606-8502, Japan","Division of Environmental Science and Technology, Graduate School of Agriculture Kyoto University Kyoto Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Environmental Science and Technology, Graduate School of Agriculture, Kyoto University, Kyoto, 606-8502, Japan","institution_ids":["https://openalex.org/I22299242"]},{"raw_affiliation_string":"Division of Environmental Science and Technology, Graduate School of Agriculture Kyoto University Kyoto Japan","institution_ids":["https://openalex.org/I22299242"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5026604736"],"corresponding_institution_ids":["https://openalex.org/I22299242"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":4.4815,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.94977259,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"23","issue":"5","first_page":"309","last_page":"319"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9904000163078308,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9879000186920166,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.8875225782394409},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.760651707649231},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.38108372688293457},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3703094720840454},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.36697447299957275},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.29901087284088135},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2612094283103943},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14515122771263123},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.04275345802307129}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.8875225782394409},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.760651707649231},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38108372688293457},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3703094720840454},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36697447299957275},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.29901087284088135},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2612094283103943},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14515122771263123},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.04275345802307129},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000042","descriptor_name":"Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000042","descriptor_name":"Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000042","descriptor_name":"Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002463","descriptor_name":"Cell Membrane Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002463","descriptor_name":"Cell Membrane Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002463","descriptor_name":"Cell Membrane Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007408","descriptor_name":"Intestinal Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007408","descriptor_name":"Intestinal Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007408","descriptor_name":"Intestinal Absorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008567","descriptor_name":"Membranes, Artificial","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":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018938","descriptor_name":"Caco-2 Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018938","descriptor_name":"Caco-2 Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018938","descriptor_name":"Caco-2 Cells","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}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-009-9261-8","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-009-9261-8","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:19241121","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19241121","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":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W199589706","https://openalex.org/W270086848","https://openalex.org/W624844300","https://openalex.org/W1520727604","https://openalex.org/W1541037889","https://openalex.org/W1893930590","https://openalex.org/W1971467209","https://openalex.org/W1973428197","https://openalex.org/W1982694126","https://openalex.org/W1991327891","https://openalex.org/W1997381364","https://openalex.org/W2015073280","https://openalex.org/W2022986959","https://openalex.org/W2032865438","https://openalex.org/W2033495141","https://openalex.org/W2038344991","https://openalex.org/W2041071412","https://openalex.org/W2050328092","https://openalex.org/W2055724461","https://openalex.org/W2061650979","https://openalex.org/W2071551353","https://openalex.org/W2105649494","https://openalex.org/W2109291716","https://openalex.org/W2135732933","https://openalex.org/W2141017420","https://openalex.org/W2147084679","https://openalex.org/W2163572677","https://openalex.org/W2485283686","https://openalex.org/W4248107770","https://openalex.org/W4300720636"],"related_works":["https://openalex.org/W2513589746","https://openalex.org/W2153919606","https://openalex.org/W2003194288","https://openalex.org/W2213189664","https://openalex.org/W2074002899","https://openalex.org/W2062254828","https://openalex.org/W4237480606","https://openalex.org/W2936968863","https://openalex.org/W1971792277","https://openalex.org/W3026240506"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}