Beyond Traditional Descriptors: Innovative Topological Indices for Enhanced Molecular Predictions

ABSTRACT

Aim/Background: In order to capture significant structural features of chemical compounds, this study presents three new topological indices: the Fragment-Weighted Connectivity Index (FWCI), the Distance-Weighted Subgraph Index (DWSI), and the Symmetry-Based Informational Index (SBI). In order to provide improved molecular descriptors for Quantitative Structure-Property Relationship (QSPR) modelling, these indices seek to represent molecular symmetry, spatial arrangement, and functional group connectivity. Materials and Methods: Alkanes, alcohols, and aromatic chemicals were among the datasets to which the proposed indices were applied. They were employed to simulate physicochemical characteristics such as log P, molecular weight, molecular volume, and boiling point. Through the use of these indices, QSPR models were created, and their prediction abilities were evaluated using k-fold cross-validation. Results: There was a substantial association between boiling points and FWCI, which measures fragment connectivity. Shape-related parameters like surface area and log P were successfully predicted by DWSI. Properties driven by symmetry, such as chirality and optical activity, were captured by SBI. When combined, these novel indices performed better than other conventional descriptors such as the Wiener and Randic indices, mainly for molecules with complicated structures. Conclusion: The findings show that FWCI, DWSI, and SBI improve prediction power for chemical characteristics and provide a deeper understanding of molecular behaviour. These new indices signify a major breakthrough in QSPR modelling and may find use in drug discovery and cheminformatics.

KEYWORDS

• Connectivity
• QSPR Modelling
• Symmetry
• Topological Indices

Showing references and in-text citations exactly as published.

• DOI10.5530/ijper.20262805Copy

RELATED ARTICLES

Matched on section and article type within this issue of IJPER.

• Article · VOLUME 60, ISSUE 4SFormulation and Evaluation of Liquisolid Tablet with Enhanced Dissolution of Ivacaftor by Using Box-Behnken DesignManisha Dnyanoba Chate, Swaroop Rameshwarji Lahoti · pp. s1405–s1415Original ArticleSame type: Article
• Article · VOLUME 60, ISSUE 4SDevelopment and Evaluation of Polymer-conjugated Solid Fast Dissolving Tablets of Ambroxol HydrochlorideVidhan Chand Bala, Mukesh Kumar Singh, Amit Kumar, Arvind Kumar Patel, Sunil Kumar Tiwari, Asheesh Kumar Gupta, Sushil Kumar · pp. s1416–s1429Original ArticleSame type: Article
• Article · VOLUME 60, ISSUE 4SQuality by Design Development of a Thermosensitive in situ Gel for Enhanced Ocular Delivery of CarvedilolAnurag Rajendra Panade, Sandip Akaram Bandgar, Riya Raghunath Patil, Indrayani Sandip Bandgar · pp. s1430–s1444Original ArticleSame type: Article
• Article · VOLUME 60, ISSUE 4SNovel Application of Mixed Solvency Concept for the Development of Topical Emulgel Formulations of Poorly Water-Soluble Drug, Piroxicam, and their EvaluationsJitendra Singh, Prateek Sahu, Sharad Prakash Pandey, Rajesh Kumar Maheshwari · pp. s1445–s1460Original ArticleSame type: Article