A highly selective structure-based virtual screening model of Palm I allosteric inhibitors of HCV Ns5b polymerase enzyme and its application in the discovery and optimization of new analogues

► Studies of Palm I topologically diverse inhibitors of HCV NS5b polymerase enzyme. ► Novel protocol to generate a structure-based pharmacophore using PLIF. ► Novel Knime workflow to generate virtual decoys. ► Novel method to achieve fast convergence in genetic function based docking. ► Discovery of new inhibitor bearing a new scaffold and its optimization.