{"id":"https://openalex.org/W2010392703","doi":"https://doi.org/10.1371/journal.pcbi.1002083","title":"Predicting Binding to P-Glycoprotein by Flexible Receptor Docking","display_name":"Predicting Binding to P-Glycoprotein by Flexible Receptor Docking","publication_year":2011,"publication_date":"2011-06-23","ids":{"openalex":"https://openalex.org/W2010392703","doi":"https://doi.org/10.1371/journal.pcbi.1002083","mag":"2010392703","pmid":"https://pubmed.ncbi.nlm.nih.gov/21731480"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1002083","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002083","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002083&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002083&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059287653","display_name":"Elena Dolghih","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Elena Dolghih","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, USA. lena.dolgikh@ucsf.edu","Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, United States of America"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, USA. lena.dolgikh@ucsf.edu","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, United States of America","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039666621","display_name":"Clifford Bryant","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Clifford Bryant","raw_affiliation_strings":["Small Molecule Discovery Center, University of California, San Francisco, San Francisco, California, United States of America"],"affiliations":[{"raw_affiliation_string":"Small Molecule Discovery Center, University of California, San Francisco, San Francisco, California, United States of America","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049566352","display_name":"Adam R. Renslo","orcid":"https://orcid.org/0000-0002-1240-2846"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Adam R. Renslo","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, United States of America","Small Molecule Discovery Center, University of California, San Francisco, San Francisco, California, United States of America"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, United States of America","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Small Molecule Discovery Center, University of California, San Francisco, San Francisco, California, United States of America","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001224002","display_name":"Matthew P. Jacobson","orcid":"https://orcid.org/0000-0001-6262-655X"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthew P. Jacobson","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, United States of America"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, San Francisco, California, United States of America","institution_ids":["https://openalex.org/I180670191"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5059287653"],"corresponding_institution_ids":["https://openalex.org/I180670191"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":5.36,"has_fulltext":true,"cited_by_count":104,"citation_normalized_percentile":{"value":0.9688192,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"7","issue":"6","first_page":"e1002083","last_page":"e1002083"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9962999820709229,"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/T10678","display_name":"Inflammatory mediators and NSAID effects","score":0.9853000044822693,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/p-glycoprotein","display_name":"P-glycoprotein","score":0.8103901147842407},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7241084575653076},{"id":"https://openalex.org/keywords/efflux","display_name":"Efflux","score":0.5521027445793152},{"id":"https://openalex.org/keywords/plasma-protein-binding","display_name":"Plasma protein binding","score":0.5437548756599426},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.522305428981781},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.5121426582336426},{"id":"https://openalex.org/keywords/atp-binding-cassette-transporter","display_name":"ATP-binding cassette transporter","score":0.4646543860435486},{"id":"https://openalex.org/keywords/cysteine","display_name":"Cysteine","score":0.41606059670448303},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4104400873184204},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3410124182701111},{"id":"https://openalex.org/keywords/transporter","display_name":"Transporter","score":0.33923715353012085},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.29355260729789734},{"id":"https://openalex.org/keywords/multiple-drug-resistance","display_name":"Multiple drug resistance","score":0.27977049350738525},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.16220861673355103},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12240958213806152}],"concepts":[{"id":"https://openalex.org/C2778707650","wikidata":"https://www.wikidata.org/wiki/Q412902","display_name":"P-glycoprotein","level":4,"score":0.8103901147842407},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7241084575653076},{"id":"https://openalex.org/C200082930","wikidata":"https://www.wikidata.org/wiki/Q22327148","display_name":"Efflux","level":2,"score":0.5521027445793152},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.5437548756599426},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.522305428981781},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5121426582336426},{"id":"https://openalex.org/C44312359","wikidata":"https://www.wikidata.org/wiki/Q286958","display_name":"ATP-binding cassette transporter","level":4,"score":0.4646543860435486},{"id":"https://openalex.org/C2779201268","wikidata":"https://www.wikidata.org/wiki/Q186474","display_name":"Cysteine","level":3,"score":0.41606059670448303},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4104400873184204},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3410124182701111},{"id":"https://openalex.org/C149011108","wikidata":"https://www.wikidata.org/wiki/Q652985","display_name":"Transporter","level":3,"score":0.33923715353012085},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.29355260729789734},{"id":"https://openalex.org/C133936738","wikidata":"https://www.wikidata.org/wiki/Q643839","display_name":"Multiple drug resistance","level":3,"score":0.27977049350738525},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.16220861673355103},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12240958213806152},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004285","descriptor_name":"Dogs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004285","descriptor_name":"Dogs","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004285","descriptor_name":"Dogs","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":"D010599","descriptor_name":"Pharmacokinetics","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":false},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","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":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012372","descriptor_name":"ROC Curve","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015853","descriptor_name":"Cysteine Proteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018435","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018435","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018435","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018583","descriptor_name":"Pliability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018583","descriptor_name":"Pliability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018583","descriptor_name":"Pliability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020168","descriptor_name":"ATP Binding Cassette Transporter, Subfamily B, Member 1","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":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":8,"locations":[{"id":"doi:10.1371/journal.pcbi.1002083","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002083","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002083&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:21731480","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21731480","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":"PLoS computational biology","raw_type":null},{"id":"pmh:ark:/13030/qt9w60j913","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.290.5168","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.290.5168","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/b5/4b/PLoS_Comput_Biol_2011_Jun_23_7(6)_e1002083.tar.gz","raw_type":"text"},{"id":"pmh:oai:doaj.org/article:ef2eaf4ec4cb40049a19022ec21a3171","is_oa":true,"landing_page_url":"https://doaj.org/article/ef2eaf4ec4cb40049a19022ec21a3171","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 7, Iss 6, p e1002083 (2011)","raw_type":"article"},{"id":"pmh:oai:escholarship.org/ark:/13030/qt9w60j913","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/9w60j913","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS computational biology, vol 7, iss 6","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/135688","is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/Predicting_Binding_to_P_Glycoprotein_by_Flexible_Receptor_Docking/135688","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"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":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:3121697","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3121697","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1002083","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1002083","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1002083&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.6700000166893005,"id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G5926505652","display_name":null,"funder_award_id":"AG021601","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G8425824711","display_name":null,"funder_award_id":"AG02160","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320309508","display_name":"Sandler Foundation","ror":"https://ror.org/05f1ftz34"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2010392703.pdf","grobid_xml":"https://content.openalex.org/works/W2010392703.grobid-xml"},"referenced_works_count":53,"referenced_works":["https://openalex.org/W1487550059","https://openalex.org/W1807250678","https://openalex.org/W1925657344","https://openalex.org/W1964470226","https://openalex.org/W1969170245","https://openalex.org/W1973091091","https://openalex.org/W1975691556","https://openalex.org/W1982261968","https://openalex.org/W1983327716","https://openalex.org/W1985588649","https://openalex.org/W2009313526","https://openalex.org/W2009938237","https://openalex.org/W2010099401","https://openalex.org/W2012334764","https://openalex.org/W2013016109","https://openalex.org/W2018652769","https://openalex.org/W2019920149","https://openalex.org/W2021759214","https://openalex.org/W2023703396","https://openalex.org/W2034241231","https://openalex.org/W2039171578","https://openalex.org/W2041189078","https://openalex.org/W2044452648","https://openalex.org/W2050372475","https://openalex.org/W2050424784","https://openalex.org/W2054881399","https://openalex.org/W2055695577","https://openalex.org/W2056772956","https://openalex.org/W2061259478","https://openalex.org/W2062133534","https://openalex.org/W2064920658","https://openalex.org/W2081810144","https://openalex.org/W2085202207","https://openalex.org/W2094162409","https://openalex.org/W2098142549","https://openalex.org/W2102377211","https://openalex.org/W2103238395","https://openalex.org/W2106383417","https://openalex.org/W2108982217","https://openalex.org/W2112893277","https://openalex.org/W2117024164","https://openalex.org/W2119350336","https://openalex.org/W2136359146","https://openalex.org/W2137379827","https://openalex.org/W2148009427","https://openalex.org/W2153413276","https://openalex.org/W2157393167","https://openalex.org/W2158245905","https://openalex.org/W2158714788","https://openalex.org/W2160274156","https://openalex.org/W2162755299","https://openalex.org/W2171437346","https://openalex.org/W2171791920"],"related_works":["https://openalex.org/W2999306174","https://openalex.org/W2007858153","https://openalex.org/W4229457406","https://openalex.org/W2317193739","https://openalex.org/W4389166157","https://openalex.org/W2129149779","https://openalex.org/W1510465827","https://openalex.org/W2109111352","https://openalex.org/W2185154560","https://openalex.org/W2003640047"],"abstract_inverted_index":{"P-glycoprotein":[0],"(P-gp)":[1],"is":[2,8,197],"an":[3,19,82],"ATP-dependent":[4],"transport":[5],"protein":[6,29],"that":[7,80,166,175,193],"selectively":[9],"expressed":[10],"at":[11],"entry":[12],"points":[13],"of":[14,42,62,106,115,140,202,205],"xenobiotics":[15],"where,":[16],"acting":[17],"as":[18],"efflux":[20,124],"pump,":[21],"it":[22],"prevents":[23],"their":[24],"entering":[25],"sensitive":[26],"organs.":[27],"The":[28,59],"also":[30,129],"plays":[31],"a":[32,69,94,134,138],"key":[33],"role":[34],"in":[35,48,57,181,188,195,200],"the":[36,63,104,131,146,160,182,185,189,206,209],"absorption":[37],"and":[38,71,113,125,192],"blood-brain":[39],"barrier":[40],"penetration":[41],"many":[43,176],"drugs,":[44],"while":[45],"its":[46],"overexpression":[47],"cancer":[49],"cells":[50],"has":[51],"been":[52],"linked":[53],"to":[54,92,109,133,148,153,162],"multidrug":[55],"resistance":[56],"tumors.":[58],"recent":[60],"publication":[61],"mouse":[64],"P-gp":[65,99,116,123,155,169,177,196],"crystal":[66,190],"structure":[67,191],"revealed":[68],"large":[70],"hydrophobic":[72],"binding":[73,85,100,210],"cavity":[74,183],"with":[75],"no":[76],"clearly":[77],"defined":[78,215],"sub-sites":[79],"supports":[81],"\"induced-fit\"":[83],"ligand":[84],"model.":[86],"We":[87,102,128],"employed":[88],"flexible":[89],"receptor":[90],"docking":[91],"develop":[93],"new":[95],"prediction":[96],"algorithm":[97],"for":[98],"specificity.":[101],"tested":[103],"ability":[105,147],"this":[107],"method":[108,161],"differentiate":[110],"between":[111],"binders":[112],"nonbinders":[114],"using":[117],"consistently":[118],"measured":[119],"experimental":[120],"data":[121],"from":[122],"calcein-inhibition":[126],"assays.":[127],"subjected":[130],"model":[132],"blind":[135],"test":[136],"on":[137],"series":[139],"peptidic":[141],"cysteine":[142],"protease":[143],"inhibitors,":[144],"confirming":[145],"predict":[149,163],"compounds":[150],"more":[151],"likely":[152],"be":[154,168],"substrates.":[156,170],"Finally,":[157],"we":[158],"used":[159],"cellular":[164],"metabolites":[165],"may":[167],"Overall,":[171],"our":[172],"results":[173],"suggest":[174],"substrates":[178],"bind":[179],"deeper":[180],"than":[184,213],"cyclic":[186],"peptide":[187],"specificity":[194],"better":[198],"understood":[199],"terms":[201],"physicochemical":[203],"properties":[204],"ligands":[207],"(and":[208],"site),":[211],"rather":[212],"being":[214],"by":[216],"specific":[217],"sub-sites.":[218]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":11},{"year":2016,"cited_by_count":12},{"year":2015,"cited_by_count":12},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":15},{"year":2012,"cited_by_count":13}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
