{"id":"https://openalex.org/W4406214115","doi":"https://doi.org/10.1021/acs.jcim.4c01732","title":"Prediction of Proteolysis-Targeting Chimeras Retention Time Using XGBoost Model Incorporated with Chromatographic Conditions","display_name":"Prediction of Proteolysis-Targeting Chimeras Retention Time Using XGBoost Model Incorporated with Chromatographic Conditions","publication_year":2025,"publication_date":"2025-01-09","ids":{"openalex":"https://openalex.org/W4406214115","doi":"https://doi.org/10.1021/acs.jcim.4c01732","pmid":"https://pubmed.ncbi.nlm.nih.gov/39786356"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01732","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01732","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/A5102678723","display_name":"Xinhao Qu","orcid":null},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xinhao Qu","raw_affiliation_strings":["School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100612949","display_name":"Chen Jiang","orcid":"https://orcid.org/0000-0001-8336-6814"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chen Jiang","raw_affiliation_strings":["School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","Universal Identification Technology (Hangzhou) Co., Ltd., Hangzhou 311199, China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"Universal Identification Technology (Hangzhou) Co., Ltd., Hangzhou 311199, China","institution_ids":[]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031433954","display_name":"Mengyi Shan","orcid":null},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengyi Shan","raw_affiliation_strings":["School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007293190","display_name":"Ke Wang","orcid":"https://orcid.org/0000-0002-2618-8705"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wenhao Ke","raw_affiliation_strings":["School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, 1 Xiangshanzhi Road, Hangzhou 310024, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, 1 Xiangshanzhi Road, Hangzhou 310024, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100394943","display_name":"Jing Chen","orcid":"https://orcid.org/0000-0002-9636-9034"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jing Chen","raw_affiliation_strings":["College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, People\u2019s Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, People's Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, People\u2019s Republic of China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101623336","display_name":"Qiming Zhao","orcid":"https://orcid.org/0009-0005-1463-5829"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qiming Zhao","raw_affiliation_strings":["School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036061746","display_name":"Youhong Hu","orcid":"https://orcid.org/0000-0003-1770-6272"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Youhong Hu","raw_affiliation_strings":["School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, 1 Xiangshanzhi Road, Hangzhou 310024, China"],"raw_orcid":"https://orcid.org/0000-0003-1770-6272","affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, 1 Xiangshanzhi Road, Hangzhou 310024, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005829172","display_name":"Jia Liu","orcid":"https://orcid.org/0000-0002-8167-9750"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Jia Liu","raw_affiliation_strings":["School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, 1 Xiangshanzhi Road, Hangzhou 310024, China"],"raw_orcid":"https://orcid.org/0000-0002-8167-9750","affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Science and Technology, Hangzhou Institute for Advanced Study, UCAS, 1 Xiangshanzhi Road, Hangzhou 310024, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005847066","display_name":"Luping Qin","orcid":"https://orcid.org/0000-0002-5056-6497"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Lu-Ping Qin","raw_affiliation_strings":["School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019415245","display_name":"Gang Cheng","orcid":"https://orcid.org/0000-0002-1760-9539"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Gang Cheng","raw_affiliation_strings":["School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China"],"raw_orcid":"https://orcid.org/0000-0002-1760-9539","affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People\u2019s Republic of China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"School of Pharmaceutical Sciences, Zhejiang Chinese Medical University, Hangzhou 310053, People's Republic of China","institution_ids":["https://openalex.org/I114539943"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5005829172","https://openalex.org/A5005847066","https://openalex.org/A5019415245"],"corresponding_institution_ids":["https://openalex.org/I114539943"],"apc_list":null,"apc_paid":null,"fwci":4.5848,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.94515996,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"65","issue":"2","first_page":"613","last_page":"625"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983999729156494,"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":0.9983999729156494,"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/T12534","display_name":"Protein Degradation and Inhibitors","score":0.9950000047683716,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9771999716758728,"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/support-vector-machine","display_name":"Support vector machine","score":0.5802193880081177},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5491488575935364},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.49173930287361145},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.486073762178421},{"id":"https://openalex.org/keywords/random-forest","display_name":"Random forest","score":0.46776267886161804},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4653618633747101},{"id":"https://openalex.org/keywords/polar-surface-area","display_name":"Polar surface area","score":0.4388474225997925},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4233725666999817},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3589451313018799},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.351870059967041},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.34134191274642944},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.30482304096221924},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14447304606437683},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09802010655403137}],"concepts":[{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.5802193880081177},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5491488575935364},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49173930287361145},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.486073762178421},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.46776267886161804},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4653618633747101},{"id":"https://openalex.org/C207464780","wikidata":"https://www.wikidata.org/wiki/Q7209103","display_name":"Polar surface area","level":3,"score":0.4388474225997925},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4233725666999817},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3589451313018799},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.351870059967041},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.34134191274642944},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.30482304096221924},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14447304606437683},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09802010655403137},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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":"D000098404","descriptor_name":"Boosting Machine Learning Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098404","descriptor_name":"Boosting Machine Learning Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098404","descriptor_name":"Boosting Machine Learning Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000098404","descriptor_name":"Boosting Machine Learning 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":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002853","descriptor_name":"Chromatography, Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013058","descriptor_name":"Mass Spectrometry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D059748","descriptor_name":"Proteolysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D059748","descriptor_name":"Proteolysis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D059748","descriptor_name":"Proteolysis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D059748","descriptor_name":"Proteolysis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D059748","descriptor_name":"Proteolysis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066264","descriptor_name":"Datasets as Topic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01732","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01732","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:39786356","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39786356","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":[{"id":"https://metadata.un.org/sdg/2","score":0.4099999964237213,"display_name":"Zero hunger"}],"awards":[{"id":"https://openalex.org/G7111058422","display_name":null,"funder_award_id":"2019ZG28","funder_id":"https://openalex.org/F4320322929","funder_display_name":"Zhejiang Chinese Medical University"}],"funders":[{"id":"https://openalex.org/F4320322929","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W1085482375","https://openalex.org/W1988892671","https://openalex.org/W2067083286","https://openalex.org/W2079159737","https://openalex.org/W2087347434","https://openalex.org/W2136132422","https://openalex.org/W2151683271","https://openalex.org/W2175158758","https://openalex.org/W2189149359","https://openalex.org/W2302501749","https://openalex.org/W2481243666","https://openalex.org/W2498672755","https://openalex.org/W2791355014","https://openalex.org/W2911964244","https://openalex.org/W2964303497","https://openalex.org/W2996714860","https://openalex.org/W3009862931","https://openalex.org/W3021129126","https://openalex.org/W3090754737","https://openalex.org/W3092275826","https://openalex.org/W3092418353","https://openalex.org/W3117380819","https://openalex.org/W3130832757","https://openalex.org/W3134146005","https://openalex.org/W3153046048","https://openalex.org/W3156988877","https://openalex.org/W3191089618","https://openalex.org/W4205379795","https://openalex.org/W4210784501","https://openalex.org/W4220986642","https://openalex.org/W4239510810","https://openalex.org/W4281654077","https://openalex.org/W4282935215","https://openalex.org/W4312084731","https://openalex.org/W4323256886","https://openalex.org/W4379598503","https://openalex.org/W4385880012","https://openalex.org/W4386467459","https://openalex.org/W4388626524","https://openalex.org/W4401109028","https://openalex.org/W4402625837"],"related_works":["https://openalex.org/W4396689146","https://openalex.org/W4200112873","https://openalex.org/W2955796858","https://openalex.org/W2004826645","https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657"],"abstract_inverted_index":{"Proteolysis-targeting":[0],"chimeras":[1],"(PROTACs)":[2],"are":[3],"heterobifunctional":[4],"molecules":[5],"that":[6,137],"target":[7,14],"undruggable":[8],"proteins,":[9],"enhance":[10],"selectivity":[11],"and":[12,29,74,92,110,119,146,183,209,221,234,239],"prevent":[13],"accumulation":[15],"through":[16],"catalytic":[17],"activity.":[18],"The":[19,172,225],"unique":[20],"structure":[21],"of":[22,78,115,142,149,168,200,207,246],"PROTACs":[23,60,247],"presents":[24],"challenges":[25],"in":[26],"structural":[27],"identification":[28],"drug":[30],"design.":[31],"Liquid":[32],"chromatography":[33],"(LC),":[34],"combined":[35],"with":[36,165],"mass":[37],"spectrometry":[38],"(MS),":[39],"enhances":[40],"compound":[41],"annotation":[42],"by":[43],"providing":[44,236],"essential":[45],"retention":[46],"time":[47],"(RT)":[48],"data,":[49],"especially":[50],"when":[51],"MS":[52],"alone":[53],"is":[54],"insufficient.":[55],"However,":[56],"predicting":[57,243],"RT":[58,245],"for":[59,242],"remains":[61],"challenging.":[62],"To":[63],"address":[64],"this,":[65],"we":[66,124],"compiled":[67],"the":[68,76,156,198,205,244],"PROTAC-RT":[69],"data":[70],"set":[71],"from":[72],"literature":[73],"evaluated":[75],"performance":[77],"four":[79],"machine":[80],"learning":[81,99],"algorithms\u2500extreme":[82],"gradient":[83],"boosting":[84],"(XGBoost),":[85],"random":[86],"forest":[87],"(RF),":[88],"K-nearest":[89],"neighbor":[90],"(KNN)":[91],"support":[93],"vector":[94],"machines":[95],"(SVM)\u2500and":[96],"a":[97,237],"deep":[98],"model,":[100],"fully":[101],"connected":[102],"neural":[103],"network":[104],"(FCNN),":[105],"using":[106,186],"24":[107],"molecular":[108,116,210],"fingerprints":[109],"descriptors.":[111],"Through":[112],"screening":[113],"combinations":[114],"fingerprints,":[117],"descriptors":[118,122],"chromatographic":[120,180],"condition":[121],"(CCs),":[123],"developed":[125],"an":[126,139,147,166],"optimized":[127,226],"XGBoost":[128,201,227],"model":[129,173,228],"(XGBoost":[130],"+":[131,133,135],"moe206+Path":[132],"Charge":[134],"CCs)":[136],"achieved":[138],"R":[140,158],"2":[141,159],"0.958":[143],"\u00b1":[144,151,163,170],"0.027":[145],"RMSE":[148,167],"0.934":[150],"0.412.":[152],"After":[153],"hyperparameter":[154],"tuning,":[155],"model\u2019s":[157],"improved":[160],"to":[161],"0.963":[162],"0.023,":[164],"0.896":[169],"0.374.":[171],"showed":[174],"strong":[175],"predictive":[176],"accuracy":[177],"under":[178],"new":[179],"separation":[181],"conditions":[182],"was":[184],"validated":[185],"six":[187],"experimentally":[188],"determined":[189],"compounds.":[190],"SHapley":[191],"Additive":[192],"exPlanations":[193],"(SHAP)":[194],"not":[195],"only":[196],"highlights":[197],"advantages":[199],"but":[202],"also":[203],"emphasizes":[204],"importance":[206],"CCs":[208],"features,":[211],"such":[212],"as":[213],"bond":[214],"variability,":[215],"van":[216],"der":[217],"Waals":[218],"surface":[219],"area,":[220],"atomic":[222],"charge":[223,232],"states.":[224],"combines":[229],"moe206,":[230],"path,":[231],"descriptors,":[233],"CCs,":[235],"fast":[238],"precise":[240],"method":[241],"compounds,":[248],"thus":[249],"facilitating":[250],"their":[251],"annotation.":[252]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":2}],"updated_date":"2026-07-25T09:21:30.201066","created_date":"2025-10-10T00:00:00"}
