AI in Drug Discovery: How Machine Learning Predicts Molecular Interactions
AI in Drug Discovery: How Machine Learning Predicts Molecular Interactions Drug discovery has traditionally been a long, expensive, and uncertain process. Identifying a lead compound, testing how it interacts with biological targets, and optimizing it for safety can take years. Today, Artificial Intelligence (AI) and Machine Learning (ML) are transforming this landscape by predicting molecular interactions with high accuracy—accelerating research and reducing costs. 1. Why Predicting Molecular Interactions Matters Drug action depends on how a molecule interacts with a biological target (such as a protein, enzyme, or receptor). Key challenges include: Screening millions of possible molecules Predicting binding affinity Understanding structural compatibility Identifying off-target effects and toxicity AI algorithms can analyze these factors far faster than manual or laboratory-based methods. 2. How ML Predicts Molecular Interactions A. Data Collection and ...