The Use of Density Functional Theory in Computer-Aided Drug Discovery

Density Functional Theory (DFT) has become a cornerstone in Computer-Aided Drug Discovery (CADD), providing accurate insights into molecular interactions and properties. By predicting binding affinities, electronic structure, and molecular properties, DFT aids in rational drug design. DFT facilitates the exploration of crucial pharmacological factors, such as protein-ligand interactions and drug metabolism. Its computational efficiency enables high-throughput virtual screening, reducing time and costs in drug development. Continuous advancements in DFT methodologies and computational resources enhance its applicability in CADD. DFT in CADD is poised to accelerate the discovery of safer and more effective drugs, revolutionizing pharmaceutical research.