A Pathway-Driven Computational Drug Discovery Framework Integrating Machine Learning and Virtual Screening for Identification of Anti-Rheumatoid Arthritis Natural Small Molecules

Objective

This study aimed to establish a pathway-driven computational drug discovery framework integrating machine learning, target prioritization, virtual screening, molecular dynamics (MD) simulations, and in vitro evaluation to identify natural small molecules with potential anti-rheumatoid arthritis (RA) activity.