Molecular Docking in Drug Discovery: Techniques and Applications
Computer-Aided Drug Design: Principles, Techniques, and Applications, wiley, ss.65-86, 2026
- Yayın Türü: Kitapta Bölüm / Araştırma Kitabı
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/9781394371112.ch04
- Yayınevi: wiley
- Sayfa Sayıları: ss.65-86
- Anahtar Kelimeler: Artificial, Drug discovery, Intelligence binding affinity, MM-GBSA, MM-PBSA, Molecular dynamics, Scoring functions, Structure-based drug design, Virtual screening
- Atatürk Üniversitesi Adresli: Evet
Özet
Molecular docking has become an essential computational method in current drug discovery, allowing for the prediction of binding orientations and affinities between ligands and target biomolecules. This chapter provides a thorough overview of molecular docking techniques, including rigid, flexible, and ensemble docking, as well as advanced methodologies like machine learning-enhanced scoring functions, molecular dynamics refinement, and binding free energy estimation with MM-GBSA/MM-PBSA. Key applications in virtual screening, drug repurposing, lead optimization, and mechanistic research are described, with case examples indicating the relevance of docking in understanding interactions between natural chemicals and medicinal targets. Challenges such as scoring function accuracy, receptor flexibility, and solvation effects, and upcoming advances involving artificial intelligence, quantum computing, and open-source platforms are discussed. Finally, the chapter discusses future thoughts on docking's evolving significance in rational drug design.