Abstract
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.
Keywords: Binding affinity, Computational techniques, Density functional theory, Drug discovery, Electron density, Electronic structure, Exchangecorrelation, Quantum chemistry.
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