Chapter 16 - Roles of artificial intelligence and machine learning approach in natural products-based drug discovery

Abstract

Drug discovery is a multi-step process that takes a long time until a new drug is obtained. Despite the success of natural products (NPs) in drug discovery, the pharmaceutical industries are unenthusiastic toward NP-based drug discovery due to the tedious extraction, isolation, and biological screening processes. This chapter introduces artificial intelligence (AI), which is the machine’s ability to autonomously reproduce the intellectual process of typical human cognizance, as well as machine learning (ML) which is a realm of AI that can be used to solve many problems, one of them is the drug discovery and how computer-aided drug design (CADD) has played a key role in developing small therapeutically active compounds in the last three decades. By the end of the chapter, it will be shown how AI, ML, and CADD were applied in NP-based drug discovery through drug screening, prediction of target hits, chemical synthesis, drug design, and drug repurposing.