Molecular docking is a computational technique used to predict the preferred orientation of a ligand to a target (usually to a pre-defined site). This process helps to predict the strength and nature of the interactions between the molecules. It typically involves two steps: I) sampling different poses, II) assessing the pose through a scoring function that describes the energetic contribution of protein-ligand interactions.
Importance in Computational Drug Discovery
- Binding Pose Prediction: Docking can predict how and where a ligand binds to a protein, which is crucial for understanding the molecular basis of the interaction.
- Binding Affinity Estimation: Docking scores provide an estimate of the binding affinity, helping to identify potential ligands with strong interactions.
- Structure-Based Drug Design: Docking facilitates the design of new molecules by modeling how structural changes in the ligand or target affect binding.
- Lead Optimization: It helps in optimizing lead compounds by predicting how modifications to the ligands affect binding.
- Virtual Screening: High-throughput docking allows the screening of large libraries of compounds to identify potential ligands.
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