Drug design, sometimes referred to as rational drug design or rational design, is the inventive process of finding new medications based on the knowledge of a biological target.
A more accurate term is ligand design, i.e., design of a molecule that will bind tightly to its target. Drug design frequently but not necessarily relies on computer modeling techniques; this type of modeling is often referred to as computer-aided drug design.
Here you can download a pdf document contains a simple combined summary about in silico drug design, molecular docking and molecular dynamics simulations. This document provides you a glance to start with.
