Insilico drug discovery is crucial in the current scenario where a large number of compounds are present and testing them individually for each disease or disorder will be highly costly and inefficient. Insilico drug discovery has become the backbone of drug design process because of quick and reliable results and past success stories. With the advancement in technology and era of supercomputing, all the extensive simulations and calculations are being performed in seconds and minutes.
Structure-based drug design process is one of the Insilico methods of drug discovery. The review summarises the concept of using ΔG based on the complexation energy of the target protein with a particular chemical compound or protein. Based on ΔG of the complexation energy types of interaction are obtained. Structure-based drug discovery also uses the concept of analogue drug design in order to increase the binding efficiency and increase the total negative ΔG, which in turn increases overall reaction constant (k).
The review summarises the algorithm to develop and design a novel drug in a simplified, yet in a sophisticated manner, which requires critical analysis at every point of the algorithm. From selection of target protein to designing of new drug and the following algorithm can be used to improve the efficiency of the existing drugs and their efficiency with their target protein.
Keywords: Insilico, Drug Design, Reaction Constant, Complexation Energy.