Flexible docking is a sophisticated approach in molecular docking that accounts for the flexibility of the ligand and, in some cases, the receptor (protein) during the docking process. This method is crucial for accurately predicting how a molecule binds to a target, as it considers the dynamic nature of molecular interactions, which can significantly influence binding affinity and specificity. It allows the ligand to adopt multiple conformations during the docking process. This is essential because ligands can change their shape to fit more snugly into the binding site of the receptor. Techniques such as incremental construction from rigid parts, global energy optimization, and multi-conformer docking are used to explore the conformational space of the ligand . While more computationally intensive, some flexible docking approaches also account for receptor flexibility. This can involve modeling key side chains of the receptor as flexible, or using molecular dynamics simulations to generate multiple receptor conformations that can be used in docking .