Computer-Aided Drug Design (CADD) is a new technology developed in the past 30 years and has gradually become an independent branch of pharmacy. Base on Mathematics, Medicinal Chemistry, Biochemistry, Molecular Biology and Structural Chemistry, Quantum chemistry, and molecular mechanics, CADD use computer numerical calculation and logical judgment, database, graphics, artificial intelligence to carry out rational drug design.
CADD plays a crucial role in the early treatment and control in the face of Covid-19 epidemic. Although the three-dimensional structure of coronavirus is completely unknown, researchers could simulate its three-dimensional structure using the homologous modeling function of CADD. Then several effective drugs like Chloroquine were found using virtual screening.
This course is an online MOOC for CADD created by School of Pharmacy, Jinan University. Both theoretical methodology and software practice would be emphasized. It also incorporates the practical experience and real cases of CADD teaching in our college. The course is divided into four chapters. Chapter one: Introduce the background of CADD; Chapter two: Introduce the basic concept of drug design, such as the relationship between drug action and its structure, the knowledge of receptor and ligand, the method of drug discovery, etc; Chapter three: Explain the basic operation of drug design software SYBYL and four modules of CADD, Quantitative structure-activity relationship, molecular docking, pharmacophore model and homologous modeling; Chapter four: Based on the CADD teaching practice experience of more than 10 years in School of Pharmacy, Jinan University, this course will start from four research cases. It will explain the research ideas of the cases, and replay the CADD research method. Furthermore, it will guide students to learn the basic operation and the four modules operation to improve the CADD skills of learners.
