GERD Drug Compounds with Degree-Based Topological Indices

Degree-based topological indices computed from molecular graph representations of drug compounds used to treat Gastroesophageal Reflux Disease (GERD). The dataset was created by author Mythili V and was last updated in April 2026. It includes descriptors such as the First and Second Zagreb Indices, Randić Index, and Atom-Bond Connectivity Index.

Use Cases

• Predict biological activity of GERD drug candidates using the First Zagreb Index and Randić Index as molecular descriptors.
• Build regression models to estimate physicochemical properties from features like the Harmonic Index and Geometric-Arithmetic Index.
• Screen compound libraries by clustering molecules based on their Atom-Bond Connectivity Index and other degree-derived descriptors.
• Validate new topological indices by comparing them with established ones like the Second Zagreb Index within this curated compound set.

Strengths

• Includes multiple established topological indices (e.g., Zagreb, Randić, ABC) for each compound.
• Data is explicitly structured for QSAR/QSPR modeling applications.
• Released under a permissive CC-BY-4.0 license for reuse.

Limitations

• The exact number of compounds (rows) and specific indices (columns) is unspecified.
• Limited to GERD-related compounds, which may restrict generalizability to other therapeutic areas.
• No sample data or file format is provided to verify structure.

Provenance

Source

figshare, author Mythili V.

Collection Method

Calculated from molecular graph representations where nodes are atoms and edges are chemical bonds.

Freshness

Last updated in April 2026.