Molecular modelling molecular docking and molecular mechanics approaches to find the small molecule inhibitors for specific targets

Abstract

The average cost of developing new drug molecules and the time taken to market them is pretty high. Although the time factor is getting reduced but the cost factor is increasing further. In the drug design process enzymes are frequently the target of choice because of their involvement in various biochemical pathways in human physiology. Even with enzymes, there can be problems in obtaining their structural information. Sometimes it is difficult to isolate or produce sufficient quantities of the target enzyme to study it directly. These obstacles hinder the successful entry of drug candidates into market. Computational methods or molecular modeling techniques can be utilized to accelerate drug discovery process for obtaining new drug molecules. Modern drug discovery is a multidisciplinary project, where the role of various computational methods is to utilize experimental and predicted information in designing new active compounds thereby facilitating and enhancing the rate of discovery of appropriate chemical entities for lead optimization. The knowledge is aimed at designing new active molecules that can be successfully used as drugs. Due to the fact that simulation is limited to the precision of the constructed model. Experimental results have to be compared with our computational simulation results to confirm model accuracy and to modify them if necessary, in order to obtain the better representations of the system newline