Molecular docking
The docking study is immensely important to understand the bioactivity of the screened lead compounds. Initially, SMILES strings were used for constructing three dimensional structures of all the lead compounds. Subsequently, docking algorithm was performed with the help of Patch dock server (Schneidman et al. 2005). It is a molecular docking algorithm based on geometry. The energy minimized PDB coordinate file corresponds to the protein and the ligand molecule is the input parameters for the docking. This algorithm has three major stages (1) molecular shape representation (2) surface patch matching and (3) filtering and scoring. The Patch Dock services were available at http://bioinfo3d.cs.tau.ac.il/PatchDock/. The docked complexes were ranked based on the geometric matching score with target proteins. The geometric matching score of crizotinib with target proteins (native and mutant structures) were used as reference for filtering the lead compounds.