Journal of Pharmaceutical Chemistry & Chemical Science

All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.
Reach Us +1 (202) 780-3397

Opinion Article - Journal of Pharmaceutical Chemistry & Chemical Science (2023) Volume 7, Issue 1

New drug discovery by computational-drug design method.

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.

Author(s): Ban Jianjun

Abstract Full Text PDF

Get the App