This Special Issue aims to present an overview of recent advances in computational modeling, machine learning, and deep learning to identify therapeutic targets, candidate drugs, molecular interactions, and their mechanisms of action. Submissions are invited for research articles, review articles, and short communications on topics such as drug discovery and development, drug repurposing, drug design, poly-pharmacology, drug repositioning, drug screening, target identification, drug resistance prediction, and chemical synthesis. Manuscripts should be submitted online at www.mdpi.com by registering and logging in to the website.
