Artificial Intelligence and Machine Learning in Drug Design and Development

11Process and Applications of Structure-Based Drug Design

Shanmuga Sundari M.*, Sree Aiswarya Thotakura, Mounika Dharmana, Priyanka Gadela and Mayukha Mandya Ammangatambu

BVRIT HYDERABAD College of Engineering for Women, Hyderabad, India

Abstract

Structure-based drug design (SBDD) is a methodology used in drug discovery to design and develop new drugs based on the three-dimensional structure of the biological target, usually a protein. The process involves the identification of a target protein, determining its structure through experimental methods such as X-ray crystallography or NMR spectroscopy, and then the design molecules that can bind to and modulate the activity of the protein. The SBDD process can be broken down into multiple steps to reach the final design. Initially, data collection and structural determination are performed to define the design. Then, virtual screening and hit optimization are carried out to define the internal molecules of the structure. In the end, the selection process is carried out with clinical trials. Through SBDD, drugs can be developed to interact with specific protein targets, reducing the potential of unintended side effects and enhancing the efficiency of the treatment. SBDD has several advantages over traditional drug discovery methods, including a higher success rate in identifying lead compounds and reduced risk of toxicity. SBDD has led to the discovery of clinically approved drugs and has the potential to revolutionize the way ...