Identification of Potential Novel Egfr Inhibitors Using a Combination of Pharmacophore and Docking Methods

Methods: A pharmacophore model was developed using a dataset of 77 chemically diverse EGFR inhibitors using PHASE. Statistically valid Three Dimensional Quantitative Structure Activity Relationship (3D-QSAR) equations were generated for the pharmacophore model. This was followed by database screening to obtain probable hits. Docking of the probable hits into the crystal structure of EGFR was used as a second filter. Docking studies were carried out using GLIDE. Calculation of ADME properties of the probable hits arising out of docking further reduced the number of hits.