Artificial intelligence in drug discovery: A new frontier in the fight against Mycobacterium tuberculosis

• Mycobacterium tuberculosis (MTB) is a drug-resistant pathogen that causes tuberculosis (TB). • Simulation, virtual screening, and de novo design are three computational approaches used in drug discovery for TB. • Automation and robotics have made machine learning (ML) possible to screen a large number of compounds for anti-TB activity. • ML methods are used to understand structure-activity relationship in drug development.