{"id":"https://openalex.org/W4281383202","doi":"https://doi.org/10.1021/acs.jcim.2c00297","title":"IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method","display_name":"IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method","publication_year":2022,"publication_date":"2022-05-24","ids":{"openalex":"https://openalex.org/W4281383202","doi":"https://doi.org/10.1021/acs.jcim.2c00297","pmid":"https://pubmed.ncbi.nlm.nih.gov/35607907"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00297","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00297","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/A5090041766","display_name":"Chaofeng Lou","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chaofeng Lou","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100729207","display_name":"Hongbin Yang","orcid":"https://orcid.org/0000-0001-6740-1632"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongbin Yang","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":"https://orcid.org/0000-0001-6740-1632","affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101470225","display_name":"Jiye Wang","orcid":"https://orcid.org/0000-0002-5568-1515"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiye Wang","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":"https://orcid.org/0000-0002-5568-1515","affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069953644","display_name":"Mengting Huang","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengting Huang","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100400650","display_name":"Weihua Li","orcid":"https://orcid.org/0000-0001-7055-9836"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weihua Li","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":"https://orcid.org/0000-0001-7055-9836","affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101576373","display_name":"Guixia Liu","orcid":"https://orcid.org/0000-0001-9648-844X"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guixia Liu","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":"https://orcid.org/0000-0001-9648-844X","affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053212336","display_name":"Philip W. Lee","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Philip W. Lee","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052049405","display_name":"Yun Tang","orcid":"https://orcid.org/0000-0003-2340-1109"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yun Tang","raw_affiliation_strings":["Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":"https://orcid.org/0000-0003-2340-1109","affiliations":[{"raw_affiliation_string":"Shanghai Frontiers Science Center of Optogenetic Techniques for Cell Metabolism, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5052049405"],"corresponding_institution_ids":["https://openalex.org/I143593769"],"apc_list":null,"apc_paid":null,"fwci":3.0443,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.92370532,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"62","issue":"11","first_page":"2788","last_page":"2799"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9937000274658203,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.991599977016449,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.6869757175445557},{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.6816642880439758},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.6341234445571899},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6163451671600342},{"id":"https://openalex.org/keywords/wilcoxon-signed-rank-test","display_name":"Wilcoxon signed-rank test","score":0.5834585428237915},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5343614816665649},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5175709128379822},{"id":"https://openalex.org/keywords/construct","display_name":"Construct (python library)","score":0.4795684218406677},{"id":"https://openalex.org/keywords/scheme","display_name":"Scheme (mathematics)","score":0.46878066658973694},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.42459744215011597},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.41942477226257324},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4143465757369995},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.34367573261260986},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.24585604667663574},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.12225162982940674},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.10408782958984375}],"concepts":[{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.6869757175445557},{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.6816642880439758},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.6341234445571899},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6163451671600342},{"id":"https://openalex.org/C206041023","wikidata":"https://www.wikidata.org/wiki/Q1751970","display_name":"Wilcoxon signed-rank test","level":3,"score":0.5834585428237915},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5343614816665649},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5175709128379822},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.4795684218406677},{"id":"https://openalex.org/C77618280","wikidata":"https://www.wikidata.org/wiki/Q1155772","display_name":"Scheme (mathematics)","level":2,"score":0.46878066658973694},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.42459744215011597},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.41942477226257324},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4143465757369995},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34367573261260986},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24585604667663574},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.12225162982940674},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.10408782958984375},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C12868164","wikidata":"https://www.wikidata.org/wiki/Q1424533","display_name":"Mann\u2013Whitney U test","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001798","descriptor_name":"Blood Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001798","descriptor_name":"Blood Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001798","descriptor_name":"Blood Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002626","descriptor_name":"Chemistry, Pharmaceutical","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":"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00297","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00297","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:35607907","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35607907","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":[{"id":"https://openalex.org/G1104558580","display_name":null,"funder_award_id":"82173746","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G681865798","display_name":null,"funder_award_id":"2019YFA0904800","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G8709927861","display_name":null,"funder_award_id":"81872800","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320327912","display_name":"Higher Education Discipline Innovation Project","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1481913971","https://openalex.org/W1663154925","https://openalex.org/W1895993106","https://openalex.org/W1968956582","https://openalex.org/W1974290383","https://openalex.org/W1975302305","https://openalex.org/W1982597534","https://openalex.org/W2011472036","https://openalex.org/W2016568950","https://openalex.org/W2034705752","https://openalex.org/W2065382687","https://openalex.org/W2068052839","https://openalex.org/W2068171522","https://openalex.org/W2114479289","https://openalex.org/W2114829197","https://openalex.org/W2118630726","https://openalex.org/W2128992039","https://openalex.org/W2135314048","https://openalex.org/W2141095292","https://openalex.org/W2165670223","https://openalex.org/W2337967663","https://openalex.org/W2558999090","https://openalex.org/W2562677145","https://openalex.org/W2755026528","https://openalex.org/W2766878249","https://openalex.org/W2767891136","https://openalex.org/W2803615944","https://openalex.org/W2888936354","https://openalex.org/W2892415730","https://openalex.org/W2892846700","https://openalex.org/W2907895449","https://openalex.org/W2946258736","https://openalex.org/W2950231374","https://openalex.org/W2950294489","https://openalex.org/W2952755883","https://openalex.org/W2966184204","https://openalex.org/W2968734407","https://openalex.org/W2969679365","https://openalex.org/W2970686841","https://openalex.org/W2971690404","https://openalex.org/W2973049920","https://openalex.org/W3002243249","https://openalex.org/W3004497899","https://openalex.org/W3007784600","https://openalex.org/W3027697420","https://openalex.org/W3080273308","https://openalex.org/W3096410258","https://openalex.org/W3115620532","https://openalex.org/W3119425649","https://openalex.org/W3131648425","https://openalex.org/W3153838910","https://openalex.org/W3154258817","https://openalex.org/W3157427301","https://openalex.org/W3163493952","https://openalex.org/W3165037864","https://openalex.org/W3171050817","https://openalex.org/W3174674767","https://openalex.org/W3176444471","https://openalex.org/W3180749204","https://openalex.org/W3185251487","https://openalex.org/W3186261494","https://openalex.org/W3209224015"],"related_works":["https://openalex.org/W2033669961","https://openalex.org/W2552368679","https://openalex.org/W2083497194","https://openalex.org/W1983510392","https://openalex.org/W3207991896","https://openalex.org/W2091858309","https://openalex.org/W2080075000","https://openalex.org/W2067050868","https://openalex.org/W2895516988","https://openalex.org/W2081441544"],"abstract_inverted_index":{"The":[0],"prediction":[1,216],"and":[2,54,113,151,169,188,217,223],"optimization":[3,203,218,229],"of":[4,29,96,156,204,219,230],"pharmacokinetic":[5,232],"properties":[6],"are":[7],"essential":[8],"in":[9],"lead":[10,228],"optimization.":[11],"Traditional":[12],"strategies":[13],"mainly":[14],"depend":[15],"on":[16,63,110],"the":[17,26,56,99,111,118,185,191,202,205,215,220],"empirical":[18],"chemical":[19,158],"rules":[20,159],"from":[21],"medicinal":[22,40],"chemists.":[23],"However,":[24],"with":[25,90,147],"rising":[27],"amount":[28],"data,":[30],"it":[31],"is":[32],"getting":[33],"more":[34],"difficult":[35],"to":[36,78,116],"manually":[37],"extract":[38],"useful":[39],"chemistry":[41],"knowledge.":[42],"To":[43],"this":[44],"end,":[45],"we":[46,104],"introduced":[47],"IDL-PPBopt,":[48],"a":[49,71,91,106,154,166,211],"computational":[50],"strategy":[51],"for":[52,98,125,160,195,201,214,227],"predicting":[53],"optimizing":[55],"plasma":[57],"protein":[58],"binding":[59],"(PPB)":[60],"property":[61,222],"based":[62,109],"an":[64,80],"interpretable":[65,81],"deep":[66,82],"learning":[67,83],"method.":[68],"At":[69],"first,":[70],"curated":[72],"PPB":[73,206,221],"data":[74],"set":[75,187],"was":[76],"used":[77],"construct":[79],"model,":[84],"which":[85,137,198],"showed":[86],"excellent":[87],"predictive":[88],"performance":[89],"root":[92],"mean":[93],"squared":[94],"error":[95],"0.112":[97],"entire":[100],"test":[101,115,168],"set.":[102],"Then,":[103],"designed":[105],"detection":[107],"protocol":[108],"model":[112],"Wilcoxon":[114],"identify":[117],"PPB-related":[119],"substructures":[120,133],"(named":[121],"privileged":[122,132],"substructures,":[123],"PSubs)":[124],"each":[126,161,196],"molecule.":[127],"In":[128],"total,":[129],"22":[130],"general":[131],"(GPSubs)":[134],"were":[135,163,181],"identified,":[136],"shared":[138],"some":[139],"common":[140],"features":[141],"such":[142],"as":[143],"nitrogen-containing":[144],"groups,":[145],"diamines":[146],"two":[148],"carbon":[149],"units,":[150],"azetidine.":[152],"Furthermore,":[153],"series":[155],"second-level":[157],"GPSub":[162],"derived":[164],"through":[165],"statistical":[167],"then":[170],"summarized":[171],"into":[172],"substructure":[173,179],"pairs.":[174],"We":[175],"demonstrated":[176],"that":[177],"these":[178],"pairs":[180],"equally":[182],"applicable":[183],"outside":[184],"training":[186],"accordingly":[189],"customized":[190],"structural":[192],"modification":[193],"schemes":[194],"GPSub,":[197],"provided":[199],"alternatives":[200],"property.":[207],"Therefore,":[208],"IDL-PPBopt":[209],"provides":[210],"promising":[212],"scheme":[213],"would":[224],"be":[225],"helpful":[226],"other":[231],"properties.":[233]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":2}],"updated_date":"2026-06-23T13:55:30.953635","created_date":"2025-10-10T00:00:00"}