Ligands are molecules that bind to specific sites on a target protein, often leading to a biological effect. They can be small molecules, peptides, or even larger proteins.
Importance in Computational Drug Discovery
- Target Interaction: Ligands interact with proteins to modulate their function, making them essential for understanding biological pathways and disease mechanisms.
- Binding Affinity: The strength of the interaction between a ligand and its target is crucial for therapeutic efficacy. Computational tools can predict binding affinities, guiding drug design.
- Selectivity: Ligands should selectively bind to target proteins without affecting other proteins, minimizing side effects.
- Optimization: Computational methods help optimize ligand structures to enhance their binding properties and pharmacokinetic profiles.
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