{"id":"https://openalex.org/W4415081964","doi":"https://doi.org/10.1016/j.compbiolchem.2025.108728","title":"Discovery of pyrazole derivatives as promising leads against NSCLC: An integrated computational and experimental approach","display_name":"Discovery of pyrazole derivatives as promising leads against NSCLC: An integrated computational and experimental approach","publication_year":2025,"publication_date":"2025-10-11","ids":{"openalex":"https://openalex.org/W4415081964","doi":"https://doi.org/10.1016/j.compbiolchem.2025.108728","pmid":"https://pubmed.ncbi.nlm.nih.gov/41109190"},"language":"en","primary_location":{"id":"doi:10.1016/j.compbiolchem.2025.108728","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2025.108728","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,"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"},"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/A5119957166","display_name":"Ali GholamianMoghaddam","orcid":null},"institutions":[{"id":"https://openalex.org/I71730758","display_name":"University of Louisiana at Monroe","ror":"https://ror.org/02qeh3c90","country_code":"US","type":"education","lineage":["https://openalex.org/I2799628689","https://openalex.org/I71730758"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ali GholamianMoghaddam","raw_affiliation_strings":["Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States","institution_ids":["https://openalex.org/I71730758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119957167","display_name":"Atchimnaidu Siriki","orcid":null},"institutions":[{"id":"https://openalex.org/I71730758","display_name":"University of Louisiana at Monroe","ror":"https://ror.org/02qeh3c90","country_code":"US","type":"education","lineage":["https://openalex.org/I2799628689","https://openalex.org/I71730758"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Atchimnaidu Siriki","raw_affiliation_strings":["Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States","institution_ids":["https://openalex.org/I71730758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119957168","display_name":"Fahima Afroja","orcid":null},"institutions":[{"id":"https://openalex.org/I71730758","display_name":"University of Louisiana at Monroe","ror":"https://ror.org/02qeh3c90","country_code":"US","type":"education","lineage":["https://openalex.org/I2799628689","https://openalex.org/I71730758"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Fahima Afroja","raw_affiliation_strings":["Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States","institution_ids":["https://openalex.org/I71730758"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5054721689","display_name":"Siva Murru","orcid":"https://orcid.org/0000-0002-1956-3079"},"institutions":[{"id":"https://openalex.org/I71730758","display_name":"University of Louisiana at Monroe","ror":"https://ror.org/02qeh3c90","country_code":"US","type":"education","lineage":["https://openalex.org/I2799628689","https://openalex.org/I71730758"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Siva Murru","raw_affiliation_strings":["Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States. Electronic address: murru@ulm.edu"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, School of Sciences, University of Louisiana Monroe, Monroe 71209, United States. Electronic address: murru@ulm.edu","institution_ids":["https://openalex.org/I71730758"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5054721689"],"corresponding_institution_ids":["https://openalex.org/I71730758"],"apc_list":{"value":2960,"currency":"USD","value_usd":2960},"apc_paid":null,"fwci":1.4398,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.85614932,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":98},"biblio":{"volume":"120","issue":"Pt 2","first_page":"108728","last_page":"108728"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10417","display_name":"Lung Cancer Treatments and Mutations","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/2740","display_name":"Pulmonary and Respiratory Medicine"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10417","display_name":"Lung Cancer Treatments and Mutations","score":0.9991999864578247,"subfield":{"id":"https://openalex.org/subfields/2740","display_name":"Pulmonary and Respiratory Medicine"},"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/T10274","display_name":"Synthesis and biological activity","score":0.9976999759674072,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.996399998664856,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.7766000032424927},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.7556999921798706},{"id":"https://openalex.org/keywords/pyrazole","display_name":"Pyrazole","score":0.6861000061035156},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6572999954223633},{"id":"https://openalex.org/keywords/cytotoxicity","display_name":"Cytotoxicity","score":0.5231999754905701},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4300000071525574},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.423799991607666},{"id":"https://openalex.org/keywords/drug-candidate","display_name":"Drug candidate","score":0.4007999897003174},{"id":"https://openalex.org/keywords/lung-cancer","display_name":"Lung cancer","score":0.4000000059604645}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.7766000032424927},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.7556999921798706},{"id":"https://openalex.org/C2777682936","wikidata":"https://www.wikidata.org/wiki/Q408908","display_name":"Pyrazole","level":2,"score":0.6861000061035156},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6572999954223633},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5328999757766724},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5264000296592712},{"id":"https://openalex.org/C109316439","wikidata":"https://www.wikidata.org/wiki/Q246181","display_name":"Cytotoxicity","level":3,"score":0.5231999754905701},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4596000015735626},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4300000071525574},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.423799991607666},{"id":"https://openalex.org/C3019038264","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug candidate","level":3,"score":0.4007999897003174},{"id":"https://openalex.org/C2776256026","wikidata":"https://www.wikidata.org/wiki/Q47912","display_name":"Lung cancer","level":2,"score":0.4000000059604645},{"id":"https://openalex.org/C2780783641","wikidata":"https://www.wikidata.org/wiki/Q738686","display_name":"MTT assay","level":3,"score":0.3644999861717224},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.3452000021934509},{"id":"https://openalex.org/C81729549","wikidata":"https://www.wikidata.org/wiki/Q4649475","display_name":"A549 cell","level":3,"score":0.33500000834465027},{"id":"https://openalex.org/C3018146709","wikidata":"https://www.wikidata.org/wiki/Q974135","display_name":"Anticancer drug","level":3,"score":0.334199994802475},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.3163999915122986},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.2955999970436096},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.29499998688697815},{"id":"https://openalex.org/C121608353","wikidata":"https://www.wikidata.org/wiki/Q12078","display_name":"Cancer","level":2,"score":0.29339998960494995},{"id":"https://openalex.org/C2779177807","wikidata":"https://www.wikidata.org/wiki/Q3658562","display_name":"non-small cell lung cancer (NSCLC)","level":4,"score":0.2777000069618225},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.27399998903274536},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.27129998803138733},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.2700999975204468},{"id":"https://openalex.org/C2777752112","wikidata":"https://www.wikidata.org/wiki/Q903238","display_name":"Lead compound","level":3,"score":0.26010000705718994},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.2551000118255615}],"mesh":[{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D002289","descriptor_name":"Carcinoma, Non-Small-Cell Lung","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D004305","descriptor_name":"Dose-Response Relationship, Drug","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004305","descriptor_name":"Dose-Response Relationship, Drug","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004305","descriptor_name":"Dose-Response Relationship, Drug","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004354","descriptor_name":"Drug Screening Assays, Antitumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004354","descriptor_name":"Drug Screening Assays, Antitumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004354","descriptor_name":"Drug Screening Assays, Antitumor","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":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D008175","descriptor_name":"Lung Neoplasms","qualifier_ui":"Q000473","qualifier_name":"pathology","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"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":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"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":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.compbiolchem.2025.108728","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2025.108728","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,"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:41109190","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41109190","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":"Computational biology and chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3729452834","display_name":null,"funder_award_id":"P2O GM103424-20","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G7568438142","display_name":null,"funder_award_id":"LEQSF (2021\\u201324)-RD-A-35","funder_id":"https://openalex.org/F4320309392","funder_display_name":"Louisiana Board of Regents"}],"funders":[{"id":"https://openalex.org/F4320309392","display_name":"Louisiana Board of Regents","ror":"https://ror.org/00jv89z46"},{"id":"https://openalex.org/F4320315104","display_name":"Louisiana Biomedical Research Network","ror":null},{"id":"https://openalex.org/F4320318255","display_name":"Kansas IDeA Network of Biomedical Research Excellence","ror":null},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W124822842","https://openalex.org/W1716978847","https://openalex.org/W2013614403","https://openalex.org/W2031659772","https://openalex.org/W2082640637","https://openalex.org/W2099530756","https://openalex.org/W2101635775","https://openalex.org/W2107211259","https://openalex.org/W2107972068","https://openalex.org/W2152630148","https://openalex.org/W2166084034","https://openalex.org/W2168938595","https://openalex.org/W2413339906","https://openalex.org/W2593436234","https://openalex.org/W2610867407","https://openalex.org/W2750981421","https://openalex.org/W2770828094","https://openalex.org/W2775175656","https://openalex.org/W2789971743","https://openalex.org/W2972067683","https://openalex.org/W2981060697","https://openalex.org/W3007932287","https://openalex.org/W3082015854","https://openalex.org/W3086524105","https://openalex.org/W3150953038","https://openalex.org/W3169515987","https://openalex.org/W4212818471","https://openalex.org/W4377293302","https://openalex.org/W4386851396","https://openalex.org/W4390788771","https://openalex.org/W4399430890","https://openalex.org/W4400391775"],"related_works":[],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-04-09T08:11:56.329763","created_date":"2025-10-12T00:00:00"}