Intermolecular Binding Affinity Calculation Methods: Physics-Based, Statistics-Based, and AI-Based Approaches

• 日期: 2026-07-25
• 标签: 常规

1. Molecular docking: 1 - physics-based approach
2. Molecular dynamics simulations: 1 - physics-based approach
3. Free energy calculations: 1 - physics-based approach
4. Machine learning methods: 3 - AI-based approach
5. Quantitative structure-activity relationship (QSAR) models: 2 - statistics-based approach
6. Fragment-based drug design: 1 - physics-based approach

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