{"id":"https://openalex.org/W7211875083","doi":"https://doi.org/10.1016/j.compbiolchem.2026.109374","title":"Machine learning driven QSPR analysis of anti-blood cancer drugs using graph invariants","display_name":"Machine learning driven QSPR analysis of anti-blood cancer drugs using graph invariants","publication_year":2026,"publication_date":"2026-09-07","ids":{"openalex":"https://openalex.org/W7211875083","doi":"https://doi.org/10.1016/j.compbiolchem.2026.109374","pmid":"https://pubmed.ncbi.nlm.nih.gov/42721705"},"language":"en","primary_location":{"id":"doi:10.1016/j.compbiolchem.2026.109374","doi":"https://doi.org/10.1016/j.compbiolchem.2026.109374","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2026.109374","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5012431607","display_name":"Kiran Naz","orcid":"https://orcid.org/0009-0004-9246-8344","observed_orcids":["https://orcid.org/0009-0004-9246-8344"]},"institutions":[{"id":"https://openalex.org/I16076960","display_name":"COMSATS University Islamabad","ror":"https://ror.org/00nqqvk19","country_code":"PK","type":"education","lineage":["https://openalex.org/I16076960"]},{"id":"https://openalex.org/I4405286083","display_name":"COMSATS University Islamabad, Lahore Campus","ror":"https://ror.org/012zjsd73","country_code":"PK","type":"education","lineage":["https://openalex.org/I16076960","https://openalex.org/I4405286083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Kiran Naz","raw_affiliation_strings":["Department of Mathematics COMSATS University Islamabad, Lahore Campus, Pakistan. Electronic address: kirannaz7793@gmail.com"],"raw_orcid":"https://orcid.org/0009-0004-9246-8344","affiliations":[{"raw_affiliation_string":"Department of Mathematics COMSATS University Islamabad, Lahore Campus, Pakistan. Electronic address: kirannaz7793@gmail.com","institution_ids":["https://openalex.org/I16076960","https://openalex.org/I4405286083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107771500","display_name":"Hafiz Muhammad Bilal","orcid":"https://orcid.org/0000-0003-2240-3671","observed_orcids":["https://orcid.org/0000-0003-2240-3671","https://orcid.org/0009-0003-3261-2925"]},"institutions":[{"id":"https://openalex.org/I4210105419","display_name":"Lahore Garrison University","ror":"https://ror.org/01j4ba358","country_code":"PK","type":"education","lineage":["https://openalex.org/I4210105419"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Hafiz Muhammad Bilal","raw_affiliation_strings":["Department of Mathematics, Lahore Garrison University, Pakistan. Electronic address: hafizbilal331@gmail.com"],"raw_orcid":"https://orcid.org/0000-0003-2240-3671","affiliations":[{"raw_affiliation_string":"Department of Mathematics, Lahore Garrison University, Pakistan. Electronic address: hafizbilal331@gmail.com","institution_ids":["https://openalex.org/I4210105419"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054323454","display_name":"Faraha Ashraf","orcid":"https://orcid.org/0000-0002-2555-4013","observed_orcids":["https://orcid.org/0000-0002-2555-4013"]},"institutions":[{"id":"https://openalex.org/I4405263414","display_name":"Green International University","ror":"https://ror.org/00naae982","country_code":"PK","type":"education","lineage":["https://openalex.org/I4405263414"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Faraha Ashraf","raw_affiliation_strings":["Department of Computer Science, Green International University, Lahore, Pakistan. Electronic address: dr.faraha@giu.edu.pk"],"raw_orcid":"https://orcid.org/0000-0002-2555-4013","affiliations":[{"raw_affiliation_string":"Department of Computer Science, Green International University, Lahore, Pakistan. Electronic address: dr.faraha@giu.edu.pk","institution_ids":["https://openalex.org/I4405263414"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5032531659","display_name":"Muhammad Kamran Siddiqui","orcid":"https://orcid.org/0000-0002-2607-4847","observed_orcids":["https://orcid.org/0000-0002-2607-4847","https://orcid.org/0000-0001-8892-5291"]},"institutions":[{"id":"https://openalex.org/I16076960","display_name":"COMSATS University Islamabad","ror":"https://ror.org/00nqqvk19","country_code":"PK","type":"education","lineage":["https://openalex.org/I16076960"]},{"id":"https://openalex.org/I4405286083","display_name":"COMSATS University Islamabad, Lahore Campus","ror":"https://ror.org/012zjsd73","country_code":"PK","type":"education","lineage":["https://openalex.org/I16076960","https://openalex.org/I4405286083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Kamran Siddiqui","raw_affiliation_strings":["Department of Mathematics COMSATS University Islamabad, Lahore Campus, Pakistan. Electronic address: kamransiddiqui75@gmail.com"],"raw_orcid":"https://orcid.org/0000-0002-2607-4847","affiliations":[{"raw_affiliation_string":"Department of Mathematics COMSATS University Islamabad, Lahore Campus, Pakistan. Electronic address: kamransiddiqui75@gmail.com","institution_ids":["https://openalex.org/I16076960","https://openalex.org/I4405286083"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5107771500"],"corresponding_institution_ids":["https://openalex.org/I4210105419"],"apc_list":{"value":3320,"currency":"USD","value_usd":3320},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"126","issue":"Pt 1","first_page":"109374","last_page":"109374"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.8237000107765198,"subfield":{"id":"https://openalex.org/subfields/2607","display_name":"Discrete Mathematics and Combinatorics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.8237000107765198,"subfield":{"id":"https://openalex.org/subfields/2607","display_name":"Discrete Mathematics and Combinatorics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.17440000176429749,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.00039999998989515007,"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/quantitative-structure-property-relationship","display_name":"QSPR","score":0.8479999899864197},{"id":"https://openalex.org/keywords/topological-indices","display_name":"topological indices","score":0.9020000100135803},{"id":"https://openalex.org/keywords/graph-invariants","display_name":"graph invariants","score":0.8159999847412109},{"id":"https://openalex.org/keywords/physicochemical-property-prediction","display_name":"physicochemical property prediction","score":0.8849999904632568},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"gradient boosting","score":0.734000027179718},{"id":"https://openalex.org/keywords/ensemble-learning","display_name":"ensemble learning","score":0.8479999899864197},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.39800000190734863}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.690500020980835},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6552000045776367},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6226000189781189},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.607699990272522},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5659000277519226},{"id":"https://openalex.org/C3020340455","wikidata":"https://www.wikidata.org/wiki/Q974135","display_name":"Cancer drugs","level":3,"score":0.4316999912261963},{"id":"https://openalex.org/C2987255567","wikidata":"https://www.wikidata.org/wiki/Q33002955","display_name":"Knowledge graph","level":2,"score":0.3792000114917755},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.31690001487731934},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.30809998512268066},{"id":"https://openalex.org/C2983331546","wikidata":"https://www.wikidata.org/wiki/Q12078","display_name":"Cancer therapy","level":3,"score":0.2768999934196472},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.27459999918937683},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.2676999866962433},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.25529998540878296}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.compbiolchem.2026.109374","doi":"https://doi.org/10.1016/j.compbiolchem.2026.109374","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2026.109374","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},{"id":"pmid:42721705","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42721705","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,"listed_in":[],"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":"Computational biology and chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.8048999905586243,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W2027666102","https://openalex.org/W2077066460","https://openalex.org/W2095894081","https://openalex.org/W2137496495","https://openalex.org/W2473788996","https://openalex.org/W2578911114","https://openalex.org/W2794962979","https://openalex.org/W3041880399","https://openalex.org/W3127559895","https://openalex.org/W3211847378","https://openalex.org/W4372323219","https://openalex.org/W4386945349","https://openalex.org/W4387848101","https://openalex.org/W4389131658","https://openalex.org/W4391933417","https://openalex.org/W4399139396","https://openalex.org/W4399654163","https://openalex.org/W4401101274","https://openalex.org/W4401827409","https://openalex.org/W4402306444","https://openalex.org/W4403042520","https://openalex.org/W4403512867","https://openalex.org/W4404436738","https://openalex.org/W4406027400","https://openalex.org/W4406321408","https://openalex.org/W4407776587","https://openalex.org/W4413111251","https://openalex.org/W4413955472","https://openalex.org/W4416936132","https://openalex.org/W7162957276"],"related_works":["https://openalex.org/W4387081619","https://openalex.org/W4413119535","https://openalex.org/W7101431651","https://openalex.org/W4411997309","https://openalex.org/W7218068676","https://openalex.org/W4405784749","https://openalex.org/W4413478023","https://openalex.org/W4226116856","https://openalex.org/W4414974861","https://openalex.org/W7164853537"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2026-09-08T00:00:00"}