Molecular Docking and Virtual Screening

Molecular docking and virtual screening are computational methods for drug discovery that can help predict the interaction between ligands and targets at high speed. This chapter describes recent developments with a particular focus on artificial intelligence (AI) integration, experimental validation, and applications: cancers, neurodegenerative diseases, and cardiovascular diseases. The presented cases demonstrate that hybrid workflows, consensus scoring, and AI-driven library design can generate targets with potential clinical relevance while simultaneously lowering time-related costs and driving molecular docking toward scalable containerized cloud discovery. Finally, the chapter discusses viewpoints on future hurdles and scalability in addition to the democratization of docking with cloud-based and automated platforms.