Chapter 16 - Artificial intelligence-based protein structure prediction and systems biology-guided smart drug screening

Abstract

Artificial intelligence technologies simulate human intelligence in robots and computer systems. AI-based models have revolutionized drug development in general over the past decade. System biology is founded on a combination of research that investigates a wide range of dynamic cellular mechanisms while employing mathematical and computational methods that allow for the analysis of varied disease-associated data. Acquiring a precise representation of protein structure is an important initial step in comprehending the principles of biology. While our ability to determine protein structures experimentally has substantially improved due to recent advancements in experimental methods, however, the number of protein sequences and known protein structures differ by a constant amount. Predicting protein structures computationally is one method to close this gap. There have been significant advancements in the field of protein structure prediction recently due to Deep Learning (Deep learning)based approaches as demonstrated by the outcome ofAlphaFold2 during the latest Critical Assessment of Protein Structure Prediction (CASP14). The chapter describes various protein structure prediction methods and systems biology-guided smart drug screening.