{"id":"https://openalex.org/W2106333893","doi":"https://doi.org/10.1021/ci600274f","title":"An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin","display_name":"An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin","publication_year":2006,"publication_date":"2006-10-13","ids":{"openalex":"https://openalex.org/W2106333893","doi":"https://doi.org/10.1021/ci600274f","mag":"2106333893","pmid":"https://pubmed.ncbi.nlm.nih.gov/17125211"},"language":"en","primary_location":{"id":"doi:10.1021/ci600274f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600274f","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5042185860","display_name":"Ernesto Estrada","orcid":"https://orcid.org/0000-0002-3066-7418"},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]},{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES","US"],"is_corresponding":true,"raw_author_name":"Ernesto Estrada","raw_affiliation_strings":["Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia"],"affiliations":[{"raw_affiliation_string":"Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070602119","display_name":"Eugenio Uriarte","orcid":"https://orcid.org/0000-0001-6218-2899"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["ES","US"],"is_corresponding":false,"raw_author_name":"Eugenio Uriarte","raw_affiliation_strings":["Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia"],"affiliations":[{"raw_affiliation_string":"Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110505263","display_name":"Enrique Molina","orcid":null},"institutions":[{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]},{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]}],"countries":["ES","US"],"is_corresponding":false,"raw_author_name":"Enrique Molina","raw_affiliation_strings":["Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia"],"affiliations":[{"raw_affiliation_string":"Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I200284239"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023001564","display_name":"Yamil Sim\u00f3n\u2010Manso","orcid":"https://orcid.org/0000-0002-5462-1748"},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["ES","US"],"is_corresponding":false,"raw_author_name":"Yamil Sim\u00f3n-Manso","raw_affiliation_strings":["Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia"],"affiliations":[{"raw_affiliation_string":"Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I200284239"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5113580065","display_name":"G. W. A. Milne","orcid":null},"institutions":[{"id":"https://openalex.org/I200284239","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10","country_code":"ES","type":"education","lineage":["https://openalex.org/I200284239"]},{"id":"https://openalex.org/I1321296531","display_name":"National Institute of Standards and Technology","ror":"https://ror.org/05xpvk416","country_code":"US","type":"funder","lineage":["https://openalex.org/I1321296531","https://openalex.org/I1343035065"]}],"countries":["ES","US"],"is_corresponding":false,"raw_author_name":"George W. A. Milne","raw_affiliation_strings":["Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia"],"affiliations":[{"raw_affiliation_string":"Complex Systems Research Group, X-rays Unit, Edificio CACTUS, Santiago de Compostela 15982, Spain, Department of Organic Chemistry, University of Santiago de Compostela, Santiago de Compostela 15982, Spain, INEST Group, PM-USA and Center for Theoretical and Computational Nanosciences, National Institute of Standards & Technology (NIST), 100 Bureau Drive, Stop 8380, Gaithersburg, Maryland 20899-8380, and National Institute of Chemistry, 1000 Ljubljana, Slovenia","institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I200284239"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5042185860"],"corresponding_institution_ids":["https://openalex.org/I1321296531","https://openalex.org/I200284239"],"apc_list":null,"apc_paid":null,"fwci":2.6162,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.89807674,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"46","issue":"6","first_page":"2709","last_page":"2724"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9984999895095825,"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/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/human-serum-albumin","display_name":"Human serum albumin","score":0.780786395072937},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.701556921005249},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6802290678024292},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.6126745343208313},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5641258955001831},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5487523674964905},{"id":"https://openalex.org/keywords/interpretability","display_name":"Interpretability","score":0.532601535320282},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5165976285934448},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.443503201007843},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.43421927094459534},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.4303058385848999},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.21664759516716003},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21067699790000916},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.18418946862220764},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.1521584391593933},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1385248601436615},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.10483351349830627}],"concepts":[{"id":"https://openalex.org/C2778597219","wikidata":"https://www.wikidata.org/wiki/Q11721976","display_name":"Human serum albumin","level":2,"score":0.780786395072937},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.701556921005249},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6802290678024292},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6126745343208313},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5641258955001831},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5487523674964905},{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.532601535320282},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5165976285934448},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.443503201007843},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.43421927094459534},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4303058385848999},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21664759516716003},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21067699790000916},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.18418946862220764},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.1521584391593933},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1385248601436615},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.10483351349830627}],"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":"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":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D012709","descriptor_name":"Serum Albumin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012709","descriptor_name":"Serum Albumin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012709","descriptor_name":"Serum Albumin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013678","descriptor_name":"Technology, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D013678","descriptor_name":"Technology, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D013678","descriptor_name":"Technology, Pharmaceutical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","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":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci600274f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600274f","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:17125211","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17125211","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320328802","display_name":"Universidade de Santiago de Compostela","ror":"https://ror.org/030eybx10"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":69,"referenced_works":["https://openalex.org/W54822236","https://openalex.org/W149769536","https://openalex.org/W1504792186","https://openalex.org/W1566111314","https://openalex.org/W1607939750","https://openalex.org/W1656114533","https://openalex.org/W1963820948","https://openalex.org/W1964900539","https://openalex.org/W1973238993","https://openalex.org/W1974697910","https://openalex.org/W1984979954","https://openalex.org/W1989193151","https://openalex.org/W1990079378","https://openalex.org/W1990878163","https://openalex.org/W1994806208","https://openalex.org/W2002503642","https://openalex.org/W2003932717","https://openalex.org/W2008620264","https://openalex.org/W2012667948","https://openalex.org/W2016401253","https://openalex.org/W2018230795","https://openalex.org/W2021203532","https://openalex.org/W2029342376","https://openalex.org/W2030841140","https://openalex.org/W2033495141","https://openalex.org/W2036365790","https://openalex.org/W2038576253","https://openalex.org/W2040494696","https://openalex.org/W2044210011","https://openalex.org/W2045921072","https://openalex.org/W2048312836","https://openalex.org/W2051204775","https://openalex.org/W2052191215","https://openalex.org/W2056823697","https://openalex.org/W2059737570","https://openalex.org/W2060531713","https://openalex.org/W2067091680","https://openalex.org/W2069950878","https://openalex.org/W2072340539","https://openalex.org/W2079391392","https://openalex.org/W2084556361","https://openalex.org/W2086190989","https://openalex.org/W2086642358","https://openalex.org/W2087625969","https://openalex.org/W2087871271","https://openalex.org/W2088900329","https://openalex.org/W2103075513","https://openalex.org/W2105898915","https://openalex.org/W2107527378","https://openalex.org/W2112090702","https://openalex.org/W2119322182","https://openalex.org/W2119530829","https://openalex.org/W2123245558","https://openalex.org/W2124637492","https://openalex.org/W2130479394","https://openalex.org/W2148030740","https://openalex.org/W2148606196","https://openalex.org/W2151550848","https://openalex.org/W2163278600","https://openalex.org/W2164727176","https://openalex.org/W2165419593","https://openalex.org/W2200767428","https://openalex.org/W2216099941","https://openalex.org/W2324955203","https://openalex.org/W2328379097","https://openalex.org/W2329686304","https://openalex.org/W2343056972","https://openalex.org/W2951657858","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2385672329","https://openalex.org/W2038254243","https://openalex.org/W2083720810","https://openalex.org/W2944893694","https://openalex.org/W1977848104","https://openalex.org/W2094523480","https://openalex.org/W2021507826","https://openalex.org/W1968194824","https://openalex.org/W2759831431","https://openalex.org/W3168419464"],"abstract_inverted_index":{"Approaches":[0],"such":[1],"as":[2],"quantitative":[3],"structure-activity":[4],"relationships":[5],"(QSAR)":[6],"and":[7,42,46,69,96,100,135,138,151],"molecular":[8,35,166],"modeling":[9],"are":[10,169],"integrated":[11],"with":[12,75],"the":[13,32,63,70,89],"study":[14],"of":[15,50,73,83,86,103,115,157],"complex":[16,127,131,146],"networks":[17,147],"to":[18,22,53,56,88,92,109,118,121,144],"understand":[19],"drug":[20,54,119,175],"binding":[21,55,91,111,120],"human":[23],"serum":[24],"albumin":[25],"(HSA).":[26],"A":[27,58,154],"robust":[28],"QSAR":[29],"model":[30],"using":[31],"topological":[33],"substructural":[34],"descriptors/design":[36],"(TOPS-MODE)":[37],"approach":[38],"has":[39],"been":[40],"derived":[41],"shows":[43],"good":[44,170],"predictability":[45],"interpretability":[47],"in":[48,98,139,162],"terms":[49],"structural":[51],"contribution":[52,82],"HSA.":[57,76],"perfect":[59],"agreement":[60],"exists":[61],"between":[62],"group/fragment":[64],"contributions":[65],"found":[66],"by":[67,126],"TOPS-MODE":[68],"specific":[71,90,101],"interactions":[72],"drugs":[74,87,108],"These":[77,165],"results":[78],"indicate":[79],"a":[80],"preponderant":[81],"hydrophobic":[84],"regions":[85],"drug-binding":[93],"sites":[94],"1":[95],"2":[97],"HSA":[99,110,122],"roles":[102],"polar":[104],"groups":[105],"which":[106],"anchor":[107],"sites.":[112],"The":[113,129],"occurrence":[114],"fragments":[116,158,168],"contributing":[117],"can":[123],"be":[124],"represented":[125],"networks.":[128,153],"fragment-to-fragment":[130],"network":[132],"displays":[133],"\"small-world\"":[134],"\"scale-free\"":[136],"characteristics":[137],"this":[140],"way":[141],"is":[142],"similar":[143],"other":[145],"including":[148],"biological,":[149],"social,":[150],"technological":[152],"small":[155],"number":[156],"appear":[159],"very":[160],"frequently":[161],"most":[163],"drugs.":[164],"\"empathic\"":[167],"candidates":[171],"for":[172],"guiding":[173],"future":[174],"discovery":[176],"research.":[177]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":9},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}