Computational drug designing is an inter-disciplinary area. In recent years the in-silico drug designing has emerged as a prominent field of research and has advanced rapidly with collaboration among the fields of chemistry, biology, and computer sciences. IIIT Allahabad has been working on drug designing and discovery for the last few years and is recognized internationally for published research. This course is designed for teachers, scientists, industry professionals, and students from the science & engineering educational institutes and industries. This workshop aims to impart essential knowledge of computational drug design & discovery to the participants.