Computational Discovery of a Novel Imidazole-Based DPP-4 Inhibitor
Abstract
This dataset and manuscript describe a computational workflow for identifying potential small-molecule inhibitors of Dipeptidyl Peptidase-4 (DPP-4), a key enzyme in Type 2 Diabetes treatment. The workflow uses a Random Forest model for virtual screening and simulated docking to predict binding affinity. All data are simulated or from public sources; no proprietary molecules or sensitive information are disclosed. Suitable for AI-driven drug discovery research and educational purposes.
Fields of Study & Subjects
Computational Drug Discovery Methods
Natural Antidiabetic Agents Studies
Diabetes Treatment and Management
Publication details
- Journal / source
- Zenodo (CERN European Organization for Nuclear Research)
- Publication date
- 26 February 2026
- Language
- EN
- Document type
- Preprint