{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,19]],"date-time":"2026-09-19T17:36:05Z","timestamp":1789839365257,"version":"4.0.1"},"reference-count":55,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T00:00:00Z","timestamp":1788220800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,9]]},"DOI":"10.1016\/j.jmgm.2026.109483","type":"journal-article","created":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T15:44:04Z","timestamp":1781279044000},"page":"109483","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["A novel descriptor of molecular graphs and its implications in QSPR studies of antiviral drugs"],"prefix":"10.1016","volume":"147","author":[{"given":"Munazza","family":"Malik","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9784-5880","authenticated-orcid":false,"given":"Sadia","family":"Noureen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b1","first-page":"1","article-title":"Augmented sombor index","volume":"16","author":"Das","year":"2022","journal-title":"J. Serbian Soc. Comput. Mech."},{"issue":"10","key":"10.1016\/j.jmgm.2026.109483_b2","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2024.e30913","article-title":"Predicting enthalpy of formation of benzenoid hydrocarbons and ordering molecular trees using general multiplicative Zagreb indices","volume":"10","author":"Noureen","year":"2024","journal-title":"Heliyon"},{"key":"10.1016\/j.jmgm.2026.109483_b3","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiomed.2025.110101","article-title":"Role of eccentricity based topological descriptors to predict anti-hiv drugs attributes with supervised machine learning algorithms","volume":"190","author":"Zaman","year":"2025","journal-title":"Comput. Biol. Med."},{"issue":"6","key":"10.1016\/j.jmgm.2026.109483_b4","doi-asserted-by":"crossref","DOI":"10.1016\/j.heliyon.2020.e04235","article-title":"Degree-based topological indices on anticancer drugs with QSPR analysis","volume":"6","author":"Shanmukha","year":"2020","journal-title":"Heliyon"},{"issue":"3","key":"10.1016\/j.jmgm.2026.109483_b5","doi-asserted-by":"crossref","first-page":"1921","DOI":"10.1007\/s40819-016-0213-4","article-title":"Further inequalities between vertex-degree-based topological indices","volume":"3","author":"Ali","year":"2017","journal-title":"Int. J. Appl. Comput. Math."},{"issue":"10","key":"10.1016\/j.jmgm.2026.109483_b6","doi-asserted-by":"crossref","first-page":"870","DOI":"10.1139\/cjc-2016-0308","article-title":"Extremal pentagonal chains with respect to bond incident degree indices","volume":"94","author":"Ali","year":"2016","journal-title":"Can. J. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b7","series-title":"Bounds for Zagreb indices","author":"Borovi\u0107anin","year":"2017"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109483_b8","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s40314-025-03161-7","article-title":"On the vertex degree function of graphs","volume":"44","author":"Das","year":"2025","journal-title":"Comput. Appl. Math."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109483_b9","doi-asserted-by":"crossref","first-page":"351","DOI":"10.5562\/cca2294","article-title":"Degree-based topological indices","volume":"86","author":"Gutman","year":"2013","journal-title":"Croat. Chem. Acta"},{"key":"10.1016\/j.jmgm.2026.109483_b10","article-title":"Ligand-based design and optimization of tecovirimat derivatives as potent antiviral agents against monkeypox virus","volume":"118447","author":"Chen","year":"2025","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b11","article-title":"Advances in metal ion\u2013mediated macromolecular drug delivery","volume":"126501","author":"Li","year":"2025","journal-title":"Int. J. Pharm."},{"key":"10.1016\/j.jmgm.2026.109483_b12","doi-asserted-by":"crossref","DOI":"10.3389\/fimmu.2020.603615","article-title":"Indicator regularized non-negative matrix factorization method-based drug repurposing for COVID-19","volume":"11","author":"Tang","year":"2021","journal-title":"Front. Immunol."},{"issue":"14","key":"10.1016\/j.jmgm.2026.109483_b13","doi-asserted-by":"crossref","first-page":"6799","DOI":"10.3390\/ijms26146799","article-title":"LSA-DDI: Learning stereochemistry-aware drug interactions via 3D feature fusion and contrastive cross-attention","volume":"26","author":"Wang","year":"2025","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.jmgm.2026.109483_b14","article-title":"Rational design of dual PB2\/JAK2 inhibitors achieving balanced antiviral and host-directed immunomodulatory effects","volume":"118642","author":"Yang","year":"2026","journal-title":"Eur. J. Med. Chem."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109483_b15","doi-asserted-by":"crossref","DOI":"10.1080\/21645515.2023.2263229","article-title":"An analysis of reported cases of hemophagocytic lymphohistiocytosis (HLH) after COVID-19 vaccination","volume":"19","author":"Zhang","year":"2023","journal-title":"Hum. Vaccines Immunother."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b16","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1080\/16583655.2019.1699227","article-title":"Extremal trees for the modified first Zagreb connection index with fixed number of segments or vertices of degree 2","volume":"14","author":"Noureen","year":"2020","journal-title":"J. Taibah Univ. Sci."},{"issue":"8","key":"10.1016\/j.jmgm.2026.109483_b17","doi-asserted-by":"crossref","first-page":"1259","DOI":"10.3390\/math12081259","article-title":"Fixed-order chemical trees with given segments and their maximum multiplicative sum Zagreb index","volume":"12","author":"Ali","year":"2024","journal-title":"Mathematics"},{"issue":"3","key":"10.1016\/j.jmgm.2026.109483_b18","doi-asserted-by":"crossref","first-page":"5369","DOI":"10.3934\/math.2023270","article-title":"On optimal molecular trees with respect to Sombor indices","volume":"8","author":"Ali","year":"2023","journal-title":"AIMS Math."},{"key":"10.1016\/j.jmgm.2026.109483_b19","doi-asserted-by":"crossref","DOI":"10.1016\/j.chaos.2020.110633","article-title":"Towards the solution of an extremal problem concerning the Wiener polarity index of alkanes","volume":"144","author":"Noureen","year":"2021","journal-title":"Chaos Solitons Fractals"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b20","first-page":"11","article-title":"Geometric approach to degree-based topological indices: Sombor indices","volume":"86","author":"Gutman","year":"2021","journal-title":"MATCH Commun. Math. Comput. Chem."},{"issue":"11","key":"10.1016\/j.jmgm.2026.109483_b21","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1140\/epjp\/s13360-024-05768-x","article-title":"Comparative study between Nirmala and Sombor indices based on their applicability, degeneracy and smoothness","volume":"139","author":"Kumar","year":"2024","journal-title":"Eur. Phys. J. Plus"},{"key":"10.1016\/j.jmgm.2026.109483_b22","series-title":"Chemical applicability of Sombor indices","author":"Red\u017eepovi\u0107","year":"2021"},{"key":"10.1016\/j.jmgm.2026.109483_b23","article-title":"Extremal unicyclic graphs of Sombor index","volume":"463","author":"Chen","year":"2024","journal-title":"Appl. Math. Comput."},{"key":"10.1016\/j.jmgm.2026.109483_b24","article-title":"Sombor index of chemical graphs","volume":"399","author":"Cruz","year":"2021","journal-title":"Appl. Math. Comput."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109483_b25","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1007\/s10910-021-01232-8","article-title":"Extremal values of the Sombor index in unicyclic and bicyclic graphs","volume":"59","author":"Cruz","year":"2021","journal-title":"J. Math. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b26","article-title":"Sombor index of trees with at most three branch vertices","volume":"409","author":"Cruz","year":"2021","journal-title":"Appl. Math. Comput."},{"key":"10.1016\/j.jmgm.2026.109483_b27","article-title":"Open problems on Sombor index of unicyclic and bicyclic graphs","volume":"473","author":"Das","year":"2024","journal-title":"Appl. Math. Comput."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b28","doi-asserted-by":"crossref","first-page":"140","DOI":"10.3390\/sym13010140","article-title":"On sombor index","volume":"13","author":"Das","year":"2021","journal-title":"Symmetry"},{"key":"10.1016\/j.jmgm.2026.109483_b29","article-title":"On sombor index of trees","volume":"412","author":"Das","year":"2022","journal-title":"Appl. Math. Comput."},{"issue":"11","key":"10.1016\/j.jmgm.2026.109483_b30","doi-asserted-by":"crossref","first-page":"1202","DOI":"10.3390\/math9111202","article-title":"Some extremal graphs with respect to Sombor index","volume":"9","author":"Das","year":"2021","journal-title":"Mathematics"},{"issue":"11","key":"10.1016\/j.jmgm.2026.109483_b31","doi-asserted-by":"crossref","DOI":"10.1002\/qua.26622","article-title":"Molecular trees with extremal values of Sombor indices","volume":"121","author":"Deng","year":"2021","journal-title":"Int. J. Quantum Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b32","first-page":"11","article-title":"Geometric approach to degree-based topological indices: Sombor indices","volume":"86","author":"Gutman","year":"2021","journal-title":"MATCH Commun. Math. Comput. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b33","first-page":"1","article-title":"Relating sombor and euler indices","volume":"72","author":"Ivan","year":"2024","journal-title":"Vojnotehni\u010dki Glas."},{"key":"10.1016\/j.jmgm.2026.109483_b34","series-title":"On sombor index of graphs","author":"Horoldagva","year":"2023"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109483_b35","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1007\/s40314-022-01852-z","article-title":"Extremal problems on Sombor indices of unicyclic graphs with a given diameter","volume":"41","author":"Liu","year":"2022","journal-title":"Comput. Appl. Math."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109483_b36","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1007\/s10910-022-01333-y","article-title":"Sombor index: review of extremal results and bounds","volume":"60","author":"Liu","year":"2022","journal-title":"J. Math. Chem."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109483_b37","doi-asserted-by":"crossref","first-page":"573","DOI":"10.46793\/match.88-3.573L","article-title":"Extremal sombor indices of tetracyclic (chemical) graphs","volume":"88","author":"Liu","year":"2022","journal-title":"MATCH Commun. Math. Comput. Chem."},{"issue":"8","key":"10.1016\/j.jmgm.2026.109483_b38","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1007\/s40314-023-02479-4","article-title":"The minimum sombor index of trees with given number of pendant vertices","volume":"42","author":"Maitreyi","year":"2023","journal-title":"Comput. Appl. Math."},{"issue":"07","key":"10.1016\/j.jmgm.2026.109483_b39","doi-asserted-by":"crossref","DOI":"10.1142\/S1793557122501285","article-title":"Reduced sombor index of bicyclic graphs","volume":"15","author":"Dorjsembe","year":"2022","journal-title":"Asian-Eur. J. Math."},{"key":"10.1016\/j.jmgm.2026.109483_b40","doi-asserted-by":"crossref","first-page":"205","DOI":"10.46793\/match.92-1.205N","article-title":"Ordering unicyclic graphs with a fixed girth by Sombor indices","volume":"92","author":"Nithyaa","year":"2024","journal-title":"MATCH Commun. Math. Comput. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b41","first-page":"11","article-title":"Geometric approach to degree-based topological indices: Sombor indices","volume":"86","author":"Gutman","year":"2021","journal-title":"MATCH Commun. Math. Comput. Chem."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109483_b42","doi-asserted-by":"crossref","DOI":"10.1002\/qua.27346","article-title":"Geometric approach to vertex-degree-based topological indices \u2013 elliptic sombor index, theory and application","volume":"124","author":"Gutman","year":"2024","journal-title":"Int. J. Quantum Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b43","doi-asserted-by":"crossref","first-page":"525","DOI":"10.46793\/match.94-2.525K","article-title":"Euler-Sombor index of trees, unicyclic and chemical graphs","volume":"94","author":"Khanra","year":"2025","journal-title":"MATCH Commun. Math. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b44","doi-asserted-by":"crossref","first-page":"549","DOI":"10.46793\/match.94-2.549A","volume":"94","author":"Albalahi","year":"2025","journal-title":"MATCH Commun. Math. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b45","doi-asserted-by":"crossref","first-page":"247","DOI":"10.46793\/match.94-1.247K","article-title":"On Euler Sombor index of tricyclic graphs","volume":"94","author":"K\u0131z\u0131l\u0131rmak","year":"2025","journal-title":"MATCH Commun. Math. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b46","doi-asserted-by":"crossref","first-page":"561","DOI":"10.46793\/match.94-2.561T","article-title":"Extremal unicyclic graphs for the Euler Sombor index","volume":"94","author":"Tache","year":"2025","journal-title":"MATCH Commun. Math. Comput. Chem."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109483_b47","first-page":"215","article-title":"Enhanced mathematical models for the Sombor index: Reduced and co-Sombor index perspectives","volume":"1","author":"Rajathagiri","year":"2021","journal-title":"Data Anal. Artif. Intell."},{"key":"10.1016\/j.jmgm.2026.109483_b48","doi-asserted-by":"crossref","first-page":"141","DOI":"10.46793\/match95-1.14125","article-title":"Diminished sombor index","volume":"95","author":"Movahedi","year":"2026","journal-title":"MATCH Commun. Math. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109483_b49","series-title":"On the augmented Sombor index of graphs","author":"Das","year":"2025"},{"issue":"10","key":"10.1016\/j.jmgm.2026.109483_b50","doi-asserted-by":"crossref","first-page":"2081","DOI":"10.1007\/s10910-022-01403-1","article-title":"Atom-bond sum-connectivity index","volume":"60","author":"Ali","year":"2022","journal-title":"J. Math. Chem."},{"issue":"4\u20136","key":"10.1016\/j.jmgm.2026.109483_b51","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1016\/j.cplett.2008.08.074","article-title":"Atom\u2013bond connectivity and the energetic of branched alkanes","volume":"463","author":"Estrada","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.jmgm.2026.109483_b52","article-title":"On the minimum general sum-connectivity of trees of fixed order and pendent vertices","volume":"2022","author":"Albalahi","year":"2022","journal-title":"J. Math. Univ. Tokushima"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109483_b53","doi-asserted-by":"crossref","first-page":"27","DOI":"10.3390\/math11010027","article-title":"On bond incident degree indices of chemical graphs","volume":"11","author":"Albalahi","year":"2022","journal-title":"Mathematics"},{"issue":"11","key":"10.1016\/j.jmgm.2026.109483_b54","doi-asserted-by":"crossref","DOI":"10.1002\/qua.26622","article-title":"Molecular trees with extremal values of sombor indices","volume":"121","author":"Deng","year":"2021","journal-title":"Int. J. Quantum Chem."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109483_b55","first-page":"989","article-title":"Elliptic sombor index of chemical graphs","volume":"10","author":"Espinal","year":"2025","journal-title":"Commun. Comb. Optim."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002093?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002093?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,6,24]],"date-time":"2026-06-24T02:38:23Z","timestamp":1782268703000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326002093"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9]]},"references-count":55,"alternative-id":["S1093326326002093"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109483","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,9]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"A novel descriptor of molecular graphs and its implications in QSPR studies of antiviral drugs","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109483","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109483"}}