Computer-Aided Drug Design

Overview

Computer-Aided Drug Design (CADD) is a cutting-edge technology that has emerged over the past 30 years, forming an independent branch within the field of pharmacy. Integrating principles from Mathematics, Medicinal Chemistry, Biochemistry, Molecular Biology, Structural Chemistry, Quantum Chemistry, and Molecular Mechanics, CADD harnesses computer numerical calculations, logical reasoning, databases, graphics, and artificial intelligence to facilitate rational drug design.

In the context of the Covid-19 pandemic, CADD has been instrumental in early treatment strategies.

Despite the initial lack of a known three-dimensional structure for the coronavirus, researchers were able to employ CADD's homologous modeling function to simulate its structure. This enabled the discovery of effective drugs, such as Chloroquine, through virtual screening.

This online MOOC offered by the School of Pharmacy at Jinan University focuses on both theoretical methodologies and practical software application in CADD.

The course is structured into four comprehensive chapters:

The first chapter provides an introduction to the CADD background; the second chapter explores fundamental drug design concepts including structure-activity relationships, receptor-ligand knowledge, and drug discovery methods; the third chapter details the operation of the SYBYL drug design software and covers CADD modules like Quantitative Structure-Activity Relationship, Molecular Docking, Pharmacophore Modeling, and Homologous Modeling; the final chapter draws from over a decade of CADD teaching experience at Jinan University, presenting research case studies to illustrate CADD methods and guiding students through basic operational skills across the four modules to enhance their proficiency.

Offered by XuetangX, this course is suitable for those interested in fields such as Biochemistry, Drug Discovery, Medicinal Chemistry, Molecular Biology, and Molecular Docking.

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