{"id":"https://openalex.org/W2615161845","doi":"https://doi.org/10.1007/s10822-017-0021-x","title":"Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP","display_name":"Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP","publication_year":2017,"publication_date":"2017-05-19","ids":{"openalex":"https://openalex.org/W2615161845","doi":"https://doi.org/10.1007/s10822-017-0021-x","mag":"2615161845","pmid":"https://pubmed.ncbi.nlm.nih.gov/28527154"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-017-0021-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-017-0021-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0021-x.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0021-x.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5090000437","display_name":"Sankalp Jain","orcid":"https://orcid.org/0000-0002-9370-9611"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Sankalp Jain","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075225663","display_name":"Melanie Grandits","orcid":"https://orcid.org/0000-0002-8955-1989"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Melanie Grandits","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006031524","display_name":"Lars Richter","orcid":"https://orcid.org/0000-0002-9417-9042"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Lars Richter","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014396881","display_name":"Gerhard F. Ecker","orcid":"https://orcid.org/0000-0003-4209-6883"},"institutions":[{"id":"https://openalex.org/I129774422","display_name":"University of Vienna","ror":"https://ror.org/03prydq77","country_code":"AT","type":"education","lineage":["https://openalex.org/I129774422"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Gerhard F. Ecker","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria. gerhard.f.ecker@univie.ac.at","Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria. gerhard.f.ecker@univie.ac.at","institution_ids":["https://openalex.org/I129774422"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, 1090, Vienna, Austria","institution_ids":["https://openalex.org/I129774422"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5014396881"],"corresponding_institution_ids":["https://openalex.org/I129774422"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":{"value":3690,"currency":"USD","value_usd":3690},"fwci":0.644,"has_fulltext":true,"cited_by_count":28,"citation_normalized_percentile":{"value":0.6919832,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"31","issue":"6","first_page":"507","last_page":"521"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10570","display_name":"Drug Transport and Resistance Mechanisms","score":1.0,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9908999800682068,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10340","display_name":"Hepatitis B Virus Studies","score":0.9821000099182129,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/bile-salt-export-pump","display_name":"Bile Salt Export Pump","score":0.8825269937515259},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.6052552461624146},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5734050273895264},{"id":"https://openalex.org/keywords/cholestasis","display_name":"Cholestasis","score":0.573248028755188},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5401396751403809},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.531794011592865},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.42738503217697144},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4192591905593872},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.41253572702407837},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4000720977783203},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2745029330253601},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.19500580430030823},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.13347631692886353},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12549564242362976},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.11989006400108337},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.10944575071334839},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.10154777765274048}],"concepts":[{"id":"https://openalex.org/C2910800957","wikidata":"https://www.wikidata.org/wiki/Q15315873","display_name":"Bile Salt Export Pump","level":4,"score":0.8825269937515259},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.6052552461624146},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5734050273895264},{"id":"https://openalex.org/C2778593092","wikidata":"https://www.wikidata.org/wiki/Q1075923","display_name":"Cholestasis","level":2,"score":0.573248028755188},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5401396751403809},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.531794011592865},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.42738503217697144},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4192591905593872},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.41253572702407837},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4000720977783203},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2745029330253601},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.19500580430030823},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.13347631692886353},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12549564242362976},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.11989006400108337},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.10944575071334839},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.10154777765274048},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"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":"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":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000074020","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 11","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","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":"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":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001692","descriptor_name":"Biological Transport","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":"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":"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":"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":"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":"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":"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":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017386","descriptor_name":"Sequence Homology, Amino Acid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018528","descriptor_name":"ATP-Binding Cassette Transporters","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D056486","descriptor_name":"Chemical and Drug Induced Liver Injury","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1007/s10822-017-0021-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-017-0021-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0021-x.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:28527154","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28527154","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},{"id":"pmh:oai:europepmc.org:4342403","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5487762","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:info:fedora/oai:univie.ac.at:o:715267","is_oa":true,"landing_page_url":"https://phaidra.univie.ac.at/o:715267","pdf_url":null,"source":{"id":"https://openalex.org/S4306401993","display_name":"Phaidra (Universit\u00e4t Wien)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I129774422","host_organization_name":"University of Vienna","host_organization_lineage":["https://openalex.org/I129774422"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN:0920-654X","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1007/s10822-017-0021-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-017-0021-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0021-x.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.550000011920929,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G2266205452","display_name":null,"funder_award_id":"SFB35","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G5053374963","display_name":"Molecular Drug Targets","funder_award_id":"W1232","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"},{"id":"https://openalex.org/G659062546","display_name":null,"funder_award_id":"115002","funder_id":"https://openalex.org/F4320326631","funder_display_name":"Innovative Medicines Initiative"},{"id":"https://openalex.org/G995162481","display_name":null,"funder_award_id":"#F03502","funder_id":"https://openalex.org/F4320321181","funder_display_name":"Austrian Science Fund"}],"funders":[{"id":"https://openalex.org/F4320321181","display_name":"Austrian Science Fund","ror":"https://ror.org/013tf3c58"},{"id":"https://openalex.org/F4320326631","display_name":"Innovative Medicines Initiative","ror":"https://ror.org/019af4n30"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2615161845.pdf","grobid_xml":"https://content.openalex.org/works/W2615161845.grobid-xml"},"referenced_works_count":74,"referenced_works":["https://openalex.org/W1491824558","https://openalex.org/W1581492599","https://openalex.org/W1966078827","https://openalex.org/W1971149989","https://openalex.org/W1975681397","https://openalex.org/W1979900513","https://openalex.org/W1981021420","https://openalex.org/W1986191025","https://openalex.org/W1986272067","https://openalex.org/W1990724722","https://openalex.org/W1993648128","https://openalex.org/W1995816895","https://openalex.org/W1997793260","https://openalex.org/W1999613945","https://openalex.org/W2000617311","https://openalex.org/W2008708467","https://openalex.org/W2009423060","https://openalex.org/W2010392703","https://openalex.org/W2012853846","https://openalex.org/W2017241793","https://openalex.org/W2027014552","https://openalex.org/W2027423337","https://openalex.org/W2031168104","https://openalex.org/W2033047267","https://openalex.org/W2035687084","https://openalex.org/W2036829434","https://openalex.org/W2037675065","https://openalex.org/W2048779347","https://openalex.org/W2049452161","https://openalex.org/W2050456292","https://openalex.org/W2050767064","https://openalex.org/W2052030759","https://openalex.org/W2054198001","https://openalex.org/W2070530165","https://openalex.org/W2071362065","https://openalex.org/W2078033160","https://openalex.org/W2079197876","https://openalex.org/W2085208056","https://openalex.org/W2085957056","https://openalex.org/W2093009918","https://openalex.org/W2101382252","https://openalex.org/W2102377211","https://openalex.org/W2103159791","https://openalex.org/W2105638686","https://openalex.org/W2106383417","https://openalex.org/W2108234675","https://openalex.org/W2108376320","https://openalex.org/W2110942596","https://openalex.org/W2116275717","https://openalex.org/W2120230374","https://openalex.org/W2123768693","https://openalex.org/W2124260053","https://openalex.org/W2124428389","https://openalex.org/W2128332459","https://openalex.org/W2128572087","https://openalex.org/W2129153475","https://openalex.org/W2133990480","https://openalex.org/W2134837921","https://openalex.org/W2138768095","https://openalex.org/W2148106355","https://openalex.org/W2148797284","https://openalex.org/W2155653793","https://openalex.org/W2158698691","https://openalex.org/W2159734136","https://openalex.org/W2167482691","https://openalex.org/W2171075953","https://openalex.org/W2171268876","https://openalex.org/W2297121650","https://openalex.org/W2299199822","https://openalex.org/W2328987984","https://openalex.org/W2764085170","https://openalex.org/W2883755802","https://openalex.org/W4235607015","https://openalex.org/W4237042517"],"related_works":["https://openalex.org/W2437132565","https://openalex.org/W768371444","https://openalex.org/W2204547784","https://openalex.org/W4327966545","https://openalex.org/W2016703262","https://openalex.org/W4280527740","https://openalex.org/W3041828204","https://openalex.org/W4391436863","https://openalex.org/W2375552606","https://openalex.org/W585106548"],"abstract_inverted_index":{"The":[0],"bile":[1,10,38,44],"salt":[2],"export":[3],"pump":[4],"(BSEP)":[5],"actively":[6],"transports":[7],"conjugated":[8],"monovalent":[9],"acids":[11],"from":[12],"the":[13,16,20,47,85,89,98,130,139,158,168,183,187,198,229],"hepatocytes":[14],"into":[15],"bile.":[17],"This":[18],"facilitates":[19],"formation":[21],"of":[22,29,33,42,51,81,88,100,105,111,146,149,165,186,197,231,235],"micelles":[23],"and":[24,27,40,171,226],"promotes":[25],"digestion":[26],"absorption":[28],"dietary":[30],"fat.":[31],"Inhibition":[32],"BSEP":[34,77,112,153,236],"leads":[35],"to":[36,56,94,97,222],"decreased":[37],"flow":[39],"accumulation":[41],"cytotoxic":[43],"salts":[45],"in":[46,62,69,84,107],"liver.":[48],"A":[49],"number":[50],"compounds":[52,74,151],"have":[53],"been":[54],"identified":[55],"interact":[57],"with":[58],"BSEP,":[59,106,127],"which":[60],"results":[61],"drug-induced":[63],"cholestasis":[64],"or":[65],"liver":[66],"injury.":[67],"Therefore,":[68],"silico":[70,108],"approaches":[71],"for":[72,126,143,215,233],"flagging":[73],"as":[75],"potential":[76],"inhibitors":[78,113],"would":[79],"be":[80,179],"high":[82,224],"value":[83],"early":[86],"stage":[87],"drug":[90],"discovery":[91],"pipeline.":[92],"Up":[93],"now,":[95],"due":[96,221],"lack":[99],"a":[101,123,147,162,212],"high-resolution":[102],"X-ray":[103],"structure":[104,134],"based":[109,191],"identification":[110],"focused":[114],"on":[115,167,173,192],"ligand-based":[116,219],"approaches.":[117],"In":[118,181],"this":[119],"study,":[120],"we":[121],"provide":[122],"homology":[124],"model":[125,140],"developed":[128],"using":[129],"corrected":[131],"mouse":[132],"P-glycoprotein":[133],"(PDB":[135],"ID:":[136],"4M1M).":[137],"Subsequently,":[138],"was":[141,189],"used":[142],"docking-based":[144],"classification":[145,234],"set":[148,170],"1212":[150],"(405":[152],"inhibitors,":[154,237],"807":[155],"non-inhibitors).":[156],"Using":[157],"scoring":[159],"function":[160],"ChemScore,":[161],"prediction":[163,244],"accuracy":[164],"81%":[166],"training":[169],"73%":[172],"two":[174],"external":[175],"test":[176],"sets":[177],"could":[178,210],"obtained.":[180],"addition,":[182],"applicability":[184],"domain":[185],"models":[188,240],"assessed":[190],"Euclidean":[193],"distance.":[194],"Further,":[195],"analysis":[196],"protein-ligand":[199,252],"interaction":[200],"fingerprints":[201],"revealed":[202],"certain":[203],"functional":[204],"group-amino":[205],"acid":[206],"residue":[207],"interactions":[208],"that":[209],"play":[211],"key":[213],"role":[214],"ligand":[216],"binding.":[217],"Though":[218],"models,":[220],"their":[223],"speed":[225],"accuracy,":[227],"remain":[228],"method":[230],"choice":[232],"structure-assisted":[238],"docking":[239],"demonstrate":[241],"reasonably":[242],"good":[243],"accuracies":[245],"while":[246],"additionally":[247],"providing":[248],"information":[249],"about":[250],"putative":[251],"interactions.":[253]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":3},{"year":2018,"cited_by_count":3}],"updated_date":"2026-08-11T07:18:39.950985","created_date":"2025-10-10T00:00:00"}