Computational Drug Discovery and Design

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Fig. 3Output and evaluation. Ensemble of A3D output results obtained after a Dynamic run using the PDB code
2FEJ:A, no mutation, radius¼10 A ̊.(a) A3D-Plot interface, where the A3D scores (Yaxis) are plotted as a
function of the amino acidic position (Xaxis). A structural APR is highlighted with red arrows. (b) A3D score-table
interface. (c) Protein structure representation with JSmol interface. Residue surfaces are painted following a


434 Jordi Pujols et al.

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