In-Silico Drug Design: A revolutionary approach to change the concept of current Drug Discovery Process

Lakhyajit Boruah, Aparoop Das, Lalit Mohan Nainwal, Neha Agarwal, Brajesh Shankar


Computational methods play a central role in modern drug discovery process. It includes the design and
management of small molecule libraries, initial hit identification through virtual screening, optimization of the affinity as well as selectivity of hits and improving the physicochemical properties of the lead compounds. In this review article, computational drug designing approaches have been elucidated and discussed. The key considerations and guidelines for virtual chemical library design and whole drug discovery process. Traditional approach for discovery of a new drug is a costly and time consuming affair besides not being so productive. A number of potential reasons witness choosing the In-silico method of drug design to be a more wise and productive approach. There is a general perception that applied science has not kept pace with the advances of basic science. Therefore, there is a need for the use of alternative tools to get answers on efficacy and safety faster, with more certainty and at lower cost. In-silico drug design can play a significant role in all stages of drug development from the initial lead designing to final
stage clinical development.


Computational tools; Lead designing; Docking; Virtual screening.

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