Figure 1From: Fast automated placement of polar hydrogen atoms in protein-ligand complexesA network from PDB structure 1x8x. This figure illustrates the algorithm that is used for optimization. The amine and the hydroxyl group of the ligand are included in the optimization. (a) A 2d-representation of the protein-ligand interface. (b) The graph representation of the hydrogen bond network. (c) Graph after reduction to a tree. The most central node is the root. (d) A depth-first traversal of the tree determines the order in which the nodes are evaluated. The numbers indicate the sequence of score calculation.Back to article page