Computational Drug Design & Structural Biology
This unit drives in silico drug discovery targeting cancer and infectious diseases. Using molecular modeling, docking, a...
Overview
This unit drives in silico drug discovery targeting cancer and infectious diseases. Using molecular modeling, docking, and simulation, researchers identify potential therapeutic compounds—especially herbal molecules such as curcumin, quercetin, and luteolin.
Services
Core Services
- Molecular docking (AutoDock, SwissDock)
- Molecular dynamics simulation (AMBER software)
- Protein structure modeling and refinement (AlphaFold, SWISS-MODEL)
- Virtual screening of compound libraries
- Mutation analysis and drug resistance studies
- Structure-function prediction
Training Programs
Training & Support
- Short courses in molecular docking
- Protein modeling & visualization tools (Chimera, PyMOL)
- Support for integrating tools into MSc/PhD programs
- Molecular dynamics simulation (AMBER software)