Molecular modeling in drug discovery

With the financial requirements and high time associated with bringing a commercial drug to the market, the application of computer-aided drug design has been recognized as a powerful technology in the drug discovery pipeline. In accelerating drug discovery, molecular modeling techniques have experienced considerable growth in computational capabilities over the last decade. Pharmaceutical companies and academic research organizations are currently using various computational modeling techniques to lower the cost and time required for the discovery of an effective drug. In this article, we focus on reviewing three key components of molecular modeling (Molecular Docking, Molecular Dynamics, and ADMET modeling),…