{"id":"https://openalex.org/W4407089618","doi":"https://doi.org/10.1021/acs.jcim.4c02013","title":"Vertex-Edge-Weighted Molecular Graphs: A Study on Topological Indices and Their Relevance to Physicochemical Properties of Drugs Used in Cancer Treatment","display_name":"Vertex-Edge-Weighted Molecular Graphs: A Study on Topological Indices and Their Relevance to Physicochemical Properties of Drugs Used in Cancer Treatment","publication_year":2025,"publication_date":"2025-02-03","ids":{"openalex":"https://openalex.org/W4407089618","doi":"https://doi.org/10.1021/acs.jcim.4c02013","pmid":"https://pubmed.ncbi.nlm.nih.gov/39899740"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02013","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02013","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/A5068655912","display_name":"Sezer Sorgun","orcid":"https://orcid.org/0000-0001-8708-1226"},"institutions":[{"id":"https://openalex.org/I1281109512","display_name":"Nev\u015fehir Hac\u0131 Bekta\u015f Veli University","ror":"https://ror.org/019jds967","country_code":"TR","type":"education","lineage":["https://openalex.org/I1281109512"]},{"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","TR"],"is_corresponding":true,"raw_author_name":"Sezer Sorgun","raw_affiliation_strings":["Department of Mathematics","Nev\u015fehir Hacl Bekta\u015f Veli University"],"affiliations":[{"raw_affiliation_string":"Department of Mathematics","institution_ids":["https://openalex.org/I530967"]},{"raw_affiliation_string":"Nev\u015fehir Hacl Bekta\u015f Veli University","institution_ids":["https://openalex.org/I1281109512"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5060139518","display_name":"Kahraman Birgin","orcid":null},"institutions":[{"id":"https://openalex.org/I1281109512","display_name":"Nev\u015fehir Hac\u0131 Bekta\u015f Veli University","ror":"https://ror.org/019jds967","country_code":"TR","type":"education","lineage":["https://openalex.org/I1281109512"]},{"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","TR"],"is_corresponding":true,"raw_author_name":"Kahraman Birgin","raw_affiliation_strings":["Department of Mathematics","Nev\u015fehir Hacl Bekta\u015f Veli University"],"affiliations":[{"raw_affiliation_string":"Department of Mathematics","institution_ids":["https://openalex.org/I530967"]},{"raw_affiliation_string":"Nev\u015fehir Hacl Bekta\u015f Veli University","institution_ids":["https://openalex.org/I1281109512"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5060139518","https://openalex.org/A5068655912"],"corresponding_institution_ids":["https://openalex.org/I1281109512","https://openalex.org/I530967"],"apc_list":null,"apc_paid":null,"fwci":23.2857,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.99549896,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"65","issue":"4","first_page":"2093","last_page":"2106"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"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":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"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":0.9983000159263611,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9663000106811523,"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/relevance","display_name":"Relevance (law)","score":0.6924241185188293},{"id":"https://openalex.org/keywords/vertex","display_name":"Vertex (graph theory)","score":0.6852044463157654},{"id":"https://openalex.org/keywords/enhanced-data-rates-for-gsm-evolution","display_name":"Enhanced Data Rates for GSM Evolution","score":0.5794029235839844},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3915390968322754},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3880492150783539},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.3577061891555786},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.32919585704803467},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32200029492378235},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.2899619936943054},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.2538790702819824},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.23030567169189453}],"concepts":[{"id":"https://openalex.org/C158154518","wikidata":"https://www.wikidata.org/wiki/Q7310970","display_name":"Relevance (law)","level":2,"score":0.6924241185188293},{"id":"https://openalex.org/C80899671","wikidata":"https://www.wikidata.org/wiki/Q1304193","display_name":"Vertex (graph theory)","level":3,"score":0.6852044463157654},{"id":"https://openalex.org/C162307627","wikidata":"https://www.wikidata.org/wiki/Q204833","display_name":"Enhanced Data Rates for GSM Evolution","level":2,"score":0.5794029235839844},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3915390968322754},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3880492150783539},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.3577061891555786},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.32919585704803467},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32200029492378235},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.2899619936943054},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.2538790702819824},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.23030567169189453},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[{"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":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000627","qualifier_name":"therapeutic use","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":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D009369","descriptor_name":"Neoplasms","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":"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":true},{"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},{"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.4c02013","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02013","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:39899740","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39899740","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":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.7300000190734863}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W2000076674","https://openalex.org/W2021229217","https://openalex.org/W2055750281","https://openalex.org/W2070854774","https://openalex.org/W2080255676","https://openalex.org/W2475857747","https://openalex.org/W2782387283","https://openalex.org/W3025812885","https://openalex.org/W3037422466","https://openalex.org/W3198046167","https://openalex.org/W3210113307","https://openalex.org/W3213269561","https://openalex.org/W4226116856","https://openalex.org/W4283705062","https://openalex.org/W4309376642","https://openalex.org/W4376275290","https://openalex.org/W4378571690","https://openalex.org/W4379281870","https://openalex.org/W4386385375","https://openalex.org/W4387081619","https://openalex.org/W4387848101","https://openalex.org/W4388079050","https://openalex.org/W4391171404","https://openalex.org/W4391308052"],"related_works":["https://openalex.org/W2085384747","https://openalex.org/W2088166309","https://openalex.org/W1891216533","https://openalex.org/W4312133475","https://openalex.org/W4238976562","https://openalex.org/W2276587472","https://openalex.org/W2615795876","https://openalex.org/W2049612369","https://openalex.org/W2770872919","https://openalex.org/W4214571255"],"abstract_inverted_index":{"Quantitative":[0],"structure-property":[1],"relationship":[2],"(QSPR)":[3],"analysis":[4],"plays":[5],"a":[6,66,72],"crucial":[7],"role":[8],"in":[9,20,44,52],"predicting":[10],"physicochemical":[11,60,106],"properties":[12,88,107],"and":[13,23,36,58,78,89,104],"biological":[14],"activities":[15],"of":[16,34,55,85,108],"pharmaceutical":[17],"compounds,":[18],"aiding":[19],"drug":[21,45],"design":[22],"optimization.":[24],"This":[25],"study":[26],"focuses":[27],"on":[28,114],"leveraging":[29],"QSPR":[30],"within":[31],"the":[32,53,83,105,119],"framework":[33],"vertex":[35,77],"edge-weighted":[37],"(VEW)":[38],"molecular":[39,116],"graphs,":[40],"exploring":[41],"their":[42,59],"significance":[43],"research.":[46,70],"By":[47],"examining":[48],"48":[49],"drugs":[50],"used":[51],"treatment":[54],"various":[56],"cancers":[57],"properties,":[61],"previous":[62,112],"studies":[63,113],"serve":[64],"as":[65],"foundation":[67],"for":[68,75],"our":[69,123],"Introducing":[71],"novel":[73],"methodology":[74],"computing":[76],"edge":[79],"weights,":[80],"we":[81],"highlight":[82],"importance":[84],"considering":[86],"atomic":[87],"interbond":[90],"dynamics.":[91],"Statistical":[92],"analysis,":[93],"employing":[94],"linear":[95],"regression":[96],"models,":[97],"reveals":[98],"enhanced":[99],"correlations":[100],"between":[101],"topological":[102],"indices":[103],"drugs.":[109],"Comparison":[110],"with":[111,122],"unweighted":[115],"graphs":[117],"highlights":[118],"enhancements":[120],"achieved":[121],"approach.":[124]},"counts_by_year":[{"year":2025,"cited_by_count":6}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}