Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments

<div>Stick representation of the 3D structures of the 20 ligands used in docking experiments. Each ligand, with its structures colored by atom type, is identified by their name and their corresponding PDB identification (PDB ID). The dashed circle represents the rotatable bonds selected by AutoDockTools 1.5.6.</div>

Computational Intelligence and Neuroscience

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Figure 2

Figure 2: Clustering Molecular Dynamics Trajectories for Optimizing Docking Experiments 