{"id":"https://openalex.org/W4415350413","doi":"https://doi.org/10.1021/acs.jcim.5c01125","title":"A Graph-Based Machine Learning Framework for Predicting Physicochemical Properties of Antiviral Drugs via Topological Indices","display_name":"A Graph-Based Machine Learning Framework for Predicting Physicochemical Properties of Antiviral Drugs via Topological Indices","publication_year":2025,"publication_date":"2025-10-20","ids":{"openalex":"https://openalex.org/W4415350413","doi":"https://doi.org/10.1021/acs.jcim.5c01125","pmid":"https://pubmed.ncbi.nlm.nih.gov/41114572"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c01125","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01125","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/A5058171025","display_name":"Iftikhar Haider","orcid":"https://orcid.org/0009-0007-8902-7902"},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Irfan Haider","raw_affiliation_strings":["Dalian University of Technology","School of Software","School of Software, Dalian University of Technology, Dalian 116024, China"],"raw_orcid":"https://orcid.org/0009-0007-8902-7902","affiliations":[{"raw_affiliation_string":"Dalian University of Technology","institution_ids":["https://openalex.org/I27357992"]},{"raw_affiliation_string":"School of Software","institution_ids":[]},{"raw_affiliation_string":"School of Software, Dalian University of Technology, Dalian 116024, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103929249","display_name":"Mingchu Li","orcid":null},"institutions":[{"id":"https://openalex.org/I27357992","display_name":"Dalian University of Technology","ror":"https://ror.org/023hj5876","country_code":"CN","type":"education","lineage":["https://openalex.org/I27357992"]},{"id":"https://openalex.org/I53592917","display_name":"Jiangxi Normal University","ror":"https://ror.org/05nkgk822","country_code":"CN","type":"education","lineage":["https://openalex.org/I53592917"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Mingchu Li","raw_affiliation_strings":["Dalian University of Technology","Jiangxi Normal University","School of Computer and Information Engineering","School of Software","School of Computer and Information Engineering, Jiangxi Normal University, Nanchang 330022, Jiangxi, China","School of Software, Dalian University of Technology, Dalian 116024, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dalian University of Technology","institution_ids":["https://openalex.org/I27357992"]},{"raw_affiliation_string":"Jiangxi Normal University","institution_ids":["https://openalex.org/I53592917"]},{"raw_affiliation_string":"School of Computer and Information Engineering","institution_ids":[]},{"raw_affiliation_string":"School of Software","institution_ids":[]},{"raw_affiliation_string":"School of Computer and Information Engineering, Jiangxi Normal University, Nanchang 330022, Jiangxi, China","institution_ids":["https://openalex.org/I53592917"]},{"raw_affiliation_string":"School of Software, Dalian University of Technology, Dalian 116024, China","institution_ids":["https://openalex.org/I27357992"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066651205","display_name":"Muhammad Kamran Jamil","orcid":"https://orcid.org/0000-0001-5715-9299"},"institutions":[{"id":"https://openalex.org/I195024194","display_name":"Riphah International University","ror":"https://ror.org/02kdm5630","country_code":"PK","type":"education","lineage":["https://openalex.org/I195024194"]},{"id":"https://openalex.org/I530967","display_name":"Toronto Metropolitan University","ror":"https://ror.org/05g13zd79","country_code":"CA","type":"education","lineage":["https://openalex.org/I530967"]}],"countries":["CA","PK"],"is_corresponding":false,"raw_author_name":"Muhammad Kamran Jamil","raw_affiliation_strings":["Department of Mathematics","Riphah International University","Department of Mathematics, Riphah International University, Lahore 54660, Pakistan"],"raw_orcid":"https://orcid.org/0000-0001-5715-9299","affiliations":[{"raw_affiliation_string":"Department of Mathematics","institution_ids":["https://openalex.org/I530967"]},{"raw_affiliation_string":"Riphah International University","institution_ids":["https://openalex.org/I195024194"]},{"raw_affiliation_string":"Department of Mathematics, Riphah International University, Lahore 54660, Pakistan","institution_ids":["https://openalex.org/I195024194"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010705376","display_name":"A Chuan Li","orcid":null},"institutions":[{"id":"https://openalex.org/I219193219","display_name":"Purdue University West Lafayette","ror":"https://ror.org/02dqehb95","country_code":"US","type":"education","lineage":["https://openalex.org/I219193219"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Anly Li","raw_affiliation_strings":["Purdue University College of Pharmacy","Purdue University College of Pharmacy, West Lafayette, Indiana 47907, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Purdue University College of Pharmacy","institution_ids":["https://openalex.org/I219193219"]},{"raw_affiliation_string":"Purdue University College of Pharmacy, West Lafayette, Indiana 47907, United States","institution_ids":["https://openalex.org/I219193219"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5058171025","https://openalex.org/A5103929249"],"corresponding_institution_ids":["https://openalex.org/I27357992","https://openalex.org/I53592917"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.30304653,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"65","issue":"21","first_page":"12038","last_page":"12057"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T10274","display_name":"Synthesis and biological activity","score":0.9835000038146973,"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/T13230","display_name":"Synthesis and Reactivity of Heterocycles","score":0.974399983882904,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/topological-index","display_name":"Topological index","score":0.8144999742507935},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.6740000247955322},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.6371999979019165},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5521000027656555},{"id":"https://openalex.org/keywords/matthews-correlation-coefficient","display_name":"Matthews correlation coefficient","score":0.5486000180244446},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.5164999961853027},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.5121999979019165},{"id":"https://openalex.org/keywords/scalability","display_name":"Scalability","score":0.5031999945640564},{"id":"https://openalex.org/keywords/polar-surface-area","display_name":"Polar surface area","score":0.44769999384880066}],"concepts":[{"id":"https://openalex.org/C159867001","wikidata":"https://www.wikidata.org/wiki/Q904942","display_name":"Topological index","level":2,"score":0.8144999742507935},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.6740000247955322},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.6371999979019165},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5521000027656555},{"id":"https://openalex.org/C164085508","wikidata":"https://www.wikidata.org/wiki/Q4811327","display_name":"Matthews correlation coefficient","level":3,"score":0.5486000180244446},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5248000025749207},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.5164999961853027},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.5121999979019165},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5105000138282776},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.5031999945640564},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49160000681877136},{"id":"https://openalex.org/C207464780","wikidata":"https://www.wikidata.org/wiki/Q7209103","display_name":"Polar surface area","level":3,"score":0.44769999384880066},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.41850000619888306},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.41339999437332153},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.36980000138282776},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.36410000920295715},{"id":"https://openalex.org/C27181475","wikidata":"https://www.wikidata.org/wiki/Q541014","display_name":"Cross-validation","level":2,"score":0.3319999873638153},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.328900009393692},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.32109999656677246},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.31709998846054077},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.31619998812675476},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.30709999799728394},{"id":"https://openalex.org/C2775997480","wikidata":"https://www.wikidata.org/wiki/Q586277","display_name":"Degree (music)","level":2,"score":0.2865000069141388},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2842999994754791},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.2825999855995178},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.27410000562667847},{"id":"https://openalex.org/C2777382242","wikidata":"https://www.wikidata.org/wiki/Q6017816","display_name":"Index (typography)","level":2,"score":0.2689000070095062},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.25220000743865967}],"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":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c01125","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c01125","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:41114572","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41114572","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":[],"awards":[{"id":"https://openalex.org/G7907229962","display_name":null,"funder_award_id":"62466025","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W2140534639","https://openalex.org/W3007089704","https://openalex.org/W3116148010","https://openalex.org/W3169302300","https://openalex.org/W3210823988","https://openalex.org/W4308340770","https://openalex.org/W4309441556","https://openalex.org/W4310137645","https://openalex.org/W4317646020","https://openalex.org/W4366997680","https://openalex.org/W4367313438","https://openalex.org/W4382502307","https://openalex.org/W4385564608","https://openalex.org/W4386440918","https://openalex.org/W4386863776","https://openalex.org/W4387101409","https://openalex.org/W4387574538","https://openalex.org/W4387848101","https://openalex.org/W4387902629","https://openalex.org/W4387978365","https://openalex.org/W4388978000","https://openalex.org/W4388995867","https://openalex.org/W4389083075","https://openalex.org/W4389469353","https://openalex.org/W4391171404","https://openalex.org/W4392160222","https://openalex.org/W4392462369","https://openalex.org/W4392590933","https://openalex.org/W4392979414","https://openalex.org/W4396520411","https://openalex.org/W4396542592","https://openalex.org/W4398216995","https://openalex.org/W4399430311","https://openalex.org/W4401314946","https://openalex.org/W4401592003","https://openalex.org/W4402252383","https://openalex.org/W4402473002","https://openalex.org/W4402958086","https://openalex.org/W4404516251","https://openalex.org/W4405486371","https://openalex.org/W4406221808","https://openalex.org/W4406511710","https://openalex.org/W4406780299","https://openalex.org/W4406933063","https://openalex.org/W4407089618","https://openalex.org/W4407805630","https://openalex.org/W4407833527","https://openalex.org/W4407983498","https://openalex.org/W4409311071"],"related_works":[],"abstract_inverted_index":{"This":[0,87,142],"research":[1],"develops":[2],"a":[3,23],"two-stage":[4],"machine":[5],"learning":[6],"framework":[7,88,151],"for":[8,99,104,152],"predicting":[9],"physicochemical":[10,73,156],"properties":[11,157],"of":[12,27,95,97,138,155],"antiviral":[13,29,159],"drugs":[14],"through":[15],"quantitative":[16],"structure-property":[17],"relationship":[18],"(QSPR)":[19],"modeling.":[20],"We":[21],"analyzed":[22],"diverse":[24],"data":[25],"set":[26],"59":[28],"compounds,":[30],"leveraging":[31],"SMILES-based":[32],"molecular":[33,83,100,116],"descriptors":[34],"to":[35,58,70,134],"predict":[36],"the":[37,59,67,112,119,123,136,139],"first":[38],"stage":[39,69],"six":[40,72],"topological":[41,61,113],"indices:":[42],"First":[43],"Zagreb,":[44,46],"Second":[45],"ABC,":[47],"Randic,":[48],"Harmonic,":[49],"and":[50,85,102,115,149],"Forgotten.":[51],"The":[52],"models":[53],"that":[54],"provided":[55],"predictions":[56],"closest":[57],"actual":[60],"index":[62,121],"values":[63],"were":[64],"employed":[65],"in":[66,158],"second":[68],"estimate":[71],"properties:":[74],"molar":[75,81],"refractivity,":[76],"polar":[77],"surface":[78],"area,":[79],"polarizability,":[80],"volume,":[82],"weight,":[84],"complexity.":[86],"showed":[89],"high":[90],"predictive":[91],"performance,":[92],"achieving":[93],"coefficient":[94],"determination":[96],"0.9950":[98],"weight":[101],"0.9891":[103],"polarizability.":[105],"Correlation":[106],"analysis":[107],"demonstrated":[108],"strong":[109],"relations":[110],"between":[111],"indices":[114],"properties,":[117],"with":[118,129],"Randic":[120],"having":[122],"highest":[124],"at":[125],"0.9969.":[126],"A":[127],"comparison":[128],"previous":[130],"studies":[131],"was":[132],"conducted":[133],"evaluate":[135],"effectiveness":[137],"proposed":[140],"framework.":[141],"integrated":[143],"pipeline":[144],"provides":[145],"an":[146],"accurate,":[147],"interpretable,":[148],"scalable":[150],"QSPR-based":[153],"prediction":[154],"drugs.":[160]},"counts_by_year":[],"updated_date":"2025-11-11T23:18:09.558992","created_date":"2025-10-21T00:00:00"}