Artificial Intelligence and Machine Learning in Drug Design and Development

15Artificial Intelligence Techniques in the Classification and Screening of Compounds in Computer-Aided Drug Design (CADD) Process

Raghunath Satpathy

School of Biotechnology, Gangadhar Meher University, AmrutaVihar, Sambalpur, Odisha, India

Abstract

The health problems created by pathogenic infections as well as genetic and metabolic disorders cause a public health challenge. Despite the success of developing medications to solve human health issues, some of these illnesses continue pushing high mortality rates. The traditional approach to the drug design process is complex, costly, and hence insufficient to address the issue. Therefore, computer-aided drug design (CADD) techniques perform a vital task in the discovery process of new drug molecules. Sophisticated computational tools are frequently used in major steps of the drug discovery pathways, starting from identification of target to lead molecule and metabolism study. However, artificial intelligence (AI) techniques are currently implemented to speed up the process. One of the crucial methods in drug design is screening the potential compounds from a more extensive compound database. However, AI algorithms can screen potential new drug compounds from a larger data set in a considerably faster and more accurate manner compared to the traditional methods. Due to automatization, the process reduces the time and money required for the procedure. The chapter provides the potential application of AI in the CADD process and ...