Workshop 6: The processes of drug discovery and development

Dr. Dalal Harkati

Group of Computational and Pharmaceutical Chemistry

LMCE Laboratory, Faculty of Sciences, Mohamed Khider University of Biskra

Email: d.harkati@univ-biskra.dz

Abstract

Medicinal chemistry is the study of how novel drugs can be designed and developed. This process is helped immeasurably by a detailed understanding of the structure and function of the molecular targets that are present in the body.

The medicinal chemist attempts to design and synthesize a pharmaceutical agent that has a desired biological effect on the human body or some other living system. The role of the medicinal chemist is to design and synthesize new drugs. In order to carry out this role, it is important to identify the particular target for a specific drug and to establish how the drug interacts with that target to produce a biological effect.

Computers are an essential tool in modern medicinal chemistry and are important in both drug discovery and drug development.

Outline

• An overview of Medicinal Chemistry

• Finding a lead compound by Screening

• Structure–activity relationships (Functional Groups)

• Introduction to QSAR

• Workshop: Steps of molecular docking simulation using MOE