{"id":"https://openalex.org/W4409360952","doi":"https://doi.org/10.1021/acs.jcim.5c00037","title":"Machine Learning for Predicting the Drug-to-Antibody Ratio (DAR) in the Synthesis of Antibody\u2013Drug Conjugates (ADCs)","display_name":"Machine Learning for Predicting the Drug-to-Antibody Ratio (DAR) in the Synthesis of Antibody\u2013Drug Conjugates (ADCs)","publication_year":2025,"publication_date":"2025-04-11","ids":{"openalex":"https://openalex.org/W4409360952","doi":"https://doi.org/10.1021/acs.jcim.5c00037","pmid":"https://pubmed.ncbi.nlm.nih.gov/40214655"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00037","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00037","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/A5032952570","display_name":"Luca Angiolini","orcid":"https://orcid.org/0009-0004-4024-6715"},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Lorenzo Angiolini","raw_affiliation_strings":["Department of Biotechnology, Chemistry, and Pharmacy","University of Siena"],"raw_orcid":"https://orcid.org/0009-0004-4024-6715","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Chemistry, and Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Siena","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032250855","display_name":"Fabrizio Manetti","orcid":"https://orcid.org/0000-0002-9598-2339"},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Fabrizio Manetti","raw_affiliation_strings":["Department of Biotechnology, Chemistry, and Pharmacy","University of Siena"],"raw_orcid":"https://orcid.org/0000-0002-9598-2339","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Chemistry, and Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Siena","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091710523","display_name":"Ottavia Spiga","orcid":"https://orcid.org/0000-0002-0263-7107"},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]},{"id":"https://openalex.org/I4210150545","display_name":"Supply Chain Competence Center (Germany)","ror":"https://ror.org/04rbcv404","country_code":"DE","type":"other","lineage":["https://openalex.org/I4210150545"]}],"countries":["DE","IT"],"is_corresponding":false,"raw_author_name":"Ottavia Spiga","raw_affiliation_strings":["Centro della Scienza e della Tecnica, Polo Universitario Grossetano, Via Ginori 41, Grosseto 58100, Italy","Competence Center ARTES 4.0","Department of Biotechnology, Chemistry, and Pharmacy","University of Siena"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro della Scienza e della Tecnica, Polo Universitario Grossetano, Via Ginori 41, Grosseto 58100, Italy","institution_ids":[]},{"raw_affiliation_string":"Competence Center ARTES 4.0","institution_ids":["https://openalex.org/I4210150545"]},{"raw_affiliation_string":"Department of Biotechnology, Chemistry, and Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Siena","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023303060","display_name":"Andrea Tafi","orcid":null},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Andrea Tafi","raw_affiliation_strings":["Department of Biotechnology, Chemistry, and Pharmacy","University of Siena"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Chemistry, and Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Siena","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053171019","display_name":"Anna Visibelli","orcid":"https://orcid.org/0000-0001-9281-034X"},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Anna Visibelli","raw_affiliation_strings":["Department of Biotechnology, Chemistry, and Pharmacy","University of Siena"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Chemistry, and Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Siena","institution_ids":["https://openalex.org/I102064193"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5005793362","display_name":"Elena Petricci","orcid":"https://orcid.org/0000-0002-9685-6342"},"institutions":[{"id":"https://openalex.org/I102064193","display_name":"University of Siena","ror":"https://ror.org/01tevnk56","country_code":"IT","type":"education","lineage":["https://openalex.org/I102064193"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Elena Petricci","raw_affiliation_strings":["Department of Biotechnology, Chemistry, and Pharmacy","University of Siena"],"raw_orcid":"https://orcid.org/0000-0002-9685-6342","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, Chemistry, and Pharmacy","institution_ids":[]},{"raw_affiliation_string":"University of Siena","institution_ids":["https://openalex.org/I102064193"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5005793362","https://openalex.org/A5053171019"],"corresponding_institution_ids":["https://openalex.org/I102064193"],"apc_list":null,"apc_paid":null,"fwci":10.4758,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.98287811,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"65","issue":"12","first_page":"5847","last_page":"5855"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9987999796867371,"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":0.9987999796867371,"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/T10755","display_name":"HER2/EGFR in Cancer Research","score":0.9941999912261963,"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9908999800682068,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/drug","display_name":"Drug","score":0.7502639293670654},{"id":"https://openalex.org/keywords/conjugate","display_name":"Conjugate","score":0.6913988590240479},{"id":"https://openalex.org/keywords/antibody","display_name":"Antibody","score":0.6146689057350159},{"id":"https://openalex.org/keywords/antibody-drug-conjugate","display_name":"Antibody-drug conjugate","score":0.4715782701969147},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.4634753167629242},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4270137548446655},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3631860017776489},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.34243857860565186},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.33002758026123047},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3268320560455322},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.31576359272003174},{"id":"https://openalex.org/keywords/monoclonal-antibody","display_name":"Monoclonal antibody","score":0.23580694198608398},{"id":"https://openalex.org/keywords/immunology","display_name":"Immunology","score":0.16935071349143982},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16641104221343994},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.13462695479393005}],"concepts":[{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.7502639293670654},{"id":"https://openalex.org/C197336794","wikidata":"https://www.wikidata.org/wiki/Q5161150","display_name":"Conjugate","level":2,"score":0.6913988590240479},{"id":"https://openalex.org/C159654299","wikidata":"https://www.wikidata.org/wiki/Q79460","display_name":"Antibody","level":2,"score":0.6146689057350159},{"id":"https://openalex.org/C2777325958","wikidata":"https://www.wikidata.org/wiki/Q1069596","display_name":"Antibody-drug conjugate","level":4,"score":0.4715782701969147},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4634753167629242},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4270137548446655},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3631860017776489},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.34243857860565186},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.33002758026123047},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3268320560455322},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.31576359272003174},{"id":"https://openalex.org/C542903549","wikidata":"https://www.wikidata.org/wiki/Q422248","display_name":"Monoclonal antibody","level":3,"score":0.23580694198608398},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.16935071349143982},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16641104221343994},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.13462695479393005},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D000911","descriptor_name":"Antibodies, Monoclonal","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000911","descriptor_name":"Antibodies, Monoclonal","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018796","descriptor_name":"Immunoconjugates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018796","descriptor_name":"Immunoconjugates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060326","descriptor_name":"Chemistry Techniques, Synthetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c00037","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00037","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:40214655","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40214655","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},{"id":"pmh:oai:usiena-air.unisi.it:11365/1308420","is_oa":false,"landing_page_url":"https://hdl.handle.net/11365/1308420","pdf_url":null,"source":{"id":"https://openalex.org/S4377196319","display_name":"Use Siena air (University of Siena)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I102064193","host_organization_name":"University of Siena","host_organization_lineage":["https://openalex.org/I102064193"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Zero hunger","score":0.41999998688697815,"id":"https://metadata.un.org/sdg/2"}],"awards":[{"id":"https://openalex.org/G4836702958","display_name":null,"funder_award_id":"PNRR-MAD-2022-12376183","funder_id":"https://openalex.org/F4320331528","funder_display_name":"Ministero dell'Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G5124334302","display_name":null,"funder_award_id":"20207CNBE4","funder_id":"https://openalex.org/F4320331528","funder_display_name":"Ministero dell'Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G5451146837","display_name":null,"funder_award_id":"2022JTPP53","funder_id":"https://openalex.org/F4320331528","funder_display_name":"Ministero dell'Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G8587641313","display_name":null,"funder_award_id":"CUP B83C22003930001-ECS 00000017","funder_id":"https://openalex.org/F4320331528","funder_display_name":"Ministero dell'Universit\u00e0 e della Ricerca"}],"funders":[{"id":"https://openalex.org/F4320331528","display_name":"Ministero dell'Universit\u00e0 e della Ricerca","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1555361166","https://openalex.org/W1897236478","https://openalex.org/W1930624869","https://openalex.org/W1964985136","https://openalex.org/W1975147762","https://openalex.org/W1975553571","https://openalex.org/W2008517160","https://openalex.org/W2067468321","https://openalex.org/W2070072705","https://openalex.org/W2071163127","https://openalex.org/W2090057677","https://openalex.org/W2122111042","https://openalex.org/W2149706766","https://openalex.org/W2295598076","https://openalex.org/W2322616200","https://openalex.org/W2331737541","https://openalex.org/W2597045666","https://openalex.org/W2605265954","https://openalex.org/W2789968758","https://openalex.org/W2793582415","https://openalex.org/W2810754714","https://openalex.org/W2884093013","https://openalex.org/W2889212290","https://openalex.org/W2969021772","https://openalex.org/W3001722517","https://openalex.org/W3072592197","https://openalex.org/W3093149563","https://openalex.org/W3111378088","https://openalex.org/W3116908771","https://openalex.org/W3118837964","https://openalex.org/W3120559528","https://openalex.org/W3150595399","https://openalex.org/W3159047808","https://openalex.org/W3159631263","https://openalex.org/W3159684865","https://openalex.org/W3185273357","https://openalex.org/W3195505129","https://openalex.org/W3204068818","https://openalex.org/W4226236959","https://openalex.org/W4234698323","https://openalex.org/W4286560485","https://openalex.org/W4292635904","https://openalex.org/W4293752108","https://openalex.org/W4316814847","https://openalex.org/W4382516982","https://openalex.org/W4382775858","https://openalex.org/W4385490607","https://openalex.org/W4386316087","https://openalex.org/W4387960397","https://openalex.org/W4389538252","https://openalex.org/W4391013411","https://openalex.org/W4392488972","https://openalex.org/W4397008685"],"related_works":["https://openalex.org/W2143004018","https://openalex.org/W2330362314","https://openalex.org/W2435669318","https://openalex.org/W1995639836","https://openalex.org/W2103568534","https://openalex.org/W2057862416","https://openalex.org/W2754988198","https://openalex.org/W2893386726","https://openalex.org/W4214766446","https://openalex.org/W4394953843"],"abstract_inverted_index":{"scores":[0],"of":[1,14],"0.85":[2],"and":[3,7],"0.95":[4],"for":[5,20],"lysine":[6],"cysteine":[8],"data":[9],"sets,":[10],"respectively.":[11],"The":[12],"integration":[13],"ML":[15],"algorithms":[16],"into":[17],"bioconjugation":[18],"processes":[19],"ADC":[21,29],"synthesis":[22],"offers":[23],"a":[24],"promising":[25],"approach":[26],"to":[27],"streamlining":[28],"development.":[30]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":4}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}