{"id":"https://openalex.org/W7126085686","doi":"https://doi.org/10.1016/j.compbiolchem.2026.108934","title":"From virtual screening to bench: A dual-validation framework for drug repurposing against PI3K","display_name":"From virtual screening to bench: A dual-validation framework for drug repurposing against PI3K","publication_year":2026,"publication_date":"2026-01-29","ids":{"openalex":"https://openalex.org/W7126085686","doi":"https://doi.org/10.1016/j.compbiolchem.2026.108934","pmid":"https://pubmed.ncbi.nlm.nih.gov/41633197"},"language":"en","primary_location":{"id":"doi:10.1016/j.compbiolchem.2026.108934","doi":"https://doi.org/10.1016/j.compbiolchem.2026.108934","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2026.108934","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/A5061572554","display_name":"Kavita Tewani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I165831266","display_name":"Nirma University","ror":"https://ror.org/05qkq7x38","country_code":"IN","type":"education","lineage":["https://openalex.org/I165831266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Kavita Tewani","raw_affiliation_strings":["Department of Computer Science and Engineering, Institute of Technology, Nirma University, Ahmedabad, Gujarat 382481, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Institute of Technology, Nirma University, Ahmedabad, Gujarat 382481, India","institution_ids":["https://openalex.org/I165831266"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026446890","display_name":"Zunnun Narmawala","orcid":"https://orcid.org/0000-0002-2461-9866","observed_orcids":["https://orcid.org/0000-0002-2461-9866"]},"institutions":[{"id":"https://openalex.org/I165831266","display_name":"Nirma University","ror":"https://ror.org/05qkq7x38","country_code":"IN","type":"education","lineage":["https://openalex.org/I165831266"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Zunnun Narmawala","raw_affiliation_strings":["Department of Computer Science and Engineering, Institute of Technology, Nirma University, Ahmedabad, Gujarat 382481, India. Electronic address: zunnun.narmawala@nirmauni.ac.in"],"raw_orcid":"https://orcid.org/0000-0002-2461-9866","affiliations":[{"raw_affiliation_string":"Department of Computer Science and Engineering, Institute of Technology, Nirma University, Ahmedabad, Gujarat 382481, India. Electronic address: zunnun.narmawala@nirmauni.ac.in","institution_ids":["https://openalex.org/I165831266"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121646987","display_name":"Deepshikha Rathore","orcid":"https://orcid.org/0000-0003-3147-7779","observed_orcids":["https://orcid.org/0000-0003-3147-7779"]},"institutions":[{"id":"https://openalex.org/I165831266","display_name":"Nirma University","ror":"https://ror.org/05qkq7x38","country_code":"IN","type":"education","lineage":["https://openalex.org/I165831266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Deepshikha Rathore","raw_affiliation_strings":["Institute of Science, Nirma University, Ahmedabad, Gujarat 382481, India"],"raw_orcid":"https://orcid.org/0000-0003-3147-7779","affiliations":[{"raw_affiliation_string":"Institute of Science, Nirma University, Ahmedabad, Gujarat 382481, India","institution_ids":["https://openalex.org/I165831266"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057820193","display_name":"Heena V. Dave","orcid":"https://orcid.org/0000-0002-6029-6515","observed_orcids":["https://orcid.org/0000-0002-6029-6515"]},"institutions":[{"id":"https://openalex.org/I165831266","display_name":"Nirma University","ror":"https://ror.org/05qkq7x38","country_code":"IN","type":"education","lineage":["https://openalex.org/I165831266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Heena Dave","raw_affiliation_strings":["Institute of Science, Nirma University, Ahmedabad, Gujarat 382481, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Science, Nirma University, Ahmedabad, Gujarat 382481, India","institution_ids":["https://openalex.org/I165831266"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5026446890"],"corresponding_institution_ids":["https://openalex.org/I165831266"],"apc_list":{"value":3320,"currency":"USD","value_usd":3320},"apc_paid":null,"fwci":1.5894,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.78747767,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"122","issue":null,"first_page":"108934","last_page":"108934"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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/drug-repurposing","display_name":"drug repurposing","score":0.9520000219345093},{"id":"https://openalex.org/keywords/phosphatidylinositol-3-kinase","display_name":"phosphatidylinositol 3-kinase","score":0.9610000252723694},{"id":"https://openalex.org/keywords/pi3kalpha-inhibitor","display_name":"PI3K\u03b1 inhibitor","score":0.9129999876022339},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.8180000185966492},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"applicability domain","score":0.9890000224113464},{"id":"https://openalex.org/keywords/qsar-modeling","display_name":"QSAR models","score":0.7099999785423279},{"id":"https://openalex.org/keywords/lightgbm","display_name":"LightGBM","score":0.8389999866485596},{"id":"https://openalex.org/keywords/admet-properties","display_name":"ADMET properties","score":0.7450000047683716},{"id":"https://openalex.org/keywords/fda-approved-drugs","display_name":"FDA-approved drugs","score":0.6790000200271606},{"id":"https://openalex.org/keywords/kinase-inhibitors","display_name":"kinase inhibitors","score":0.6039999723434448},{"id":"https://openalex.org/keywords/pharmacophore-mapping","display_name":"pharmacophore mapping","score":0.8399999737739563},{"id":"https://openalex.org/keywords/synthetic-accessibility","display_name":"synthetic accessibility","score":0.6079999804496765},{"id":"https://openalex.org/keywords/wet-lab-validation","display_name":"wet-lab validation","score":0.7120000123977661}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8471999764442444},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.807200014591217},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7832000255584717},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.6790000200271606},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5884000062942505},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.5253000259399414},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.49470001459121704},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.489300012588501},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4763000011444092},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4724000096321106},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.36629998683929443},{"id":"https://openalex.org/C6929976","wikidata":"https://www.wikidata.org/wiki/Q3771881","display_name":"Regulator","level":3,"score":0.34599998593330383},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.3325999975204468},{"id":"https://openalex.org/C2777494893","wikidata":"https://www.wikidata.org/wiki/Q4781752","display_name":"Approved drug","level":3,"score":0.3239000141620636},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.31690001487731934},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.29820001125335693},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.28369998931884766},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.27160000801086426},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.26669999957084656},{"id":"https://openalex.org/C86554907","wikidata":"https://www.wikidata.org/wiki/Q285613","display_name":"PI3K/AKT/mTOR pathway","level":3,"score":0.25839999318122864},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.25600001215934753}],"mesh":[{"descriptor_ui":"D000081082","descriptor_name":"Phosphoinositide-3 Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000081082","descriptor_name":"Phosphoinositide-3 Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019869","descriptor_name":"Phosphatidylinositol 3-Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.compbiolchem.2026.108934","doi":"https://doi.org/10.1016/j.compbiolchem.2026.108934","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2026.108934","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:41633197","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41633197","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":[{"score":0.8371999859809875,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W330953206","https://openalex.org/W1581492599","https://openalex.org/W1688073391","https://openalex.org/W1757990252","https://openalex.org/W1965607248","https://openalex.org/W1971267920","https://openalex.org/W1971849220","https://openalex.org/W1973924114","https://openalex.org/W1978769691","https://openalex.org/W1983478747","https://openalex.org/W1988037271","https://openalex.org/W1993617475","https://openalex.org/W2009867031","https://openalex.org/W2058220696","https://openalex.org/W2096729078","https://openalex.org/W2105649494","https://openalex.org/W2130479394","https://openalex.org/W2133679578","https://openalex.org/W2134967712","https://openalex.org/W2155478691","https://openalex.org/W2559588208","https://openalex.org/W2593436234","https://openalex.org/W2800084163","https://openalex.org/W2810711993","https://openalex.org/W2980583144","https://openalex.org/W2985636042","https://openalex.org/W3004874934","https://openalex.org/W3009999522","https://openalex.org/W3023126697","https://openalex.org/W3043660595","https://openalex.org/W3107837334","https://openalex.org/W3151357660","https://openalex.org/W3154258817","https://openalex.org/W3164283943","https://openalex.org/W3207997298","https://openalex.org/W4200307603","https://openalex.org/W4213250811","https://openalex.org/W4220992614","https://openalex.org/W4225289866","https://openalex.org/W4248107770","https://openalex.org/W4280617514","https://openalex.org/W4293832744","https://openalex.org/W4303984105","https://openalex.org/W4308119003","https://openalex.org/W4362592707","https://openalex.org/W4380182423","https://openalex.org/W4384522624","https://openalex.org/W4389235851","https://openalex.org/W4390340447","https://openalex.org/W4390637775","https://openalex.org/W4399665403","https://openalex.org/W4405375224","https://openalex.org/W4410329798","https://openalex.org/W4411751462"],"related_works":["https://openalex.org/W7127948524","https://openalex.org/W2782408936","https://openalex.org/W4403054072","https://openalex.org/W4398170443","https://openalex.org/W2341561982","https://openalex.org/W4414407099","https://openalex.org/W7214072866","https://openalex.org/W7166722407","https://openalex.org/W4408590541","https://openalex.org/W7134191267"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-05T12:25:35.769452","created_date":"2026-01-30T00:00:00"}