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New drug discovery by computational-drug design method.

Ban Jianjun

Computational drug design has emerged as a powerful technique that plays an important role in the development of new drug molecules. Structure-based drug design and ligand-based drug design are two commonly used methods in computational drug design. This article describes the theory behind the methods and their successful applications and limitations. To accomplish this, we reviewed structure-based and ligand-based virtual screening methods. Molecular dynamics simulations, which have become one of the most influential tools for predicting small molecule conformation and conformational changes within biological targets, are also being explored. Finally, we discuss the principles and concepts of molecular docking, pharmacophore, and other methods used in computational drug design.