Structure-based drug design has become an indispensible tool in drug discovery. The emergence of structure-based design is
due to gains in structural biology that have provided exponential growth in the number of protein crystal structures, new computational
algorithms and approaches for modeling protein-ligand interactions, and the tremendous growth of raw computer power in the last 30
years. Computer modeling and simulation have made major contributions to the discovery of many groundbreaking drugs in recent years.
Examples are presented that highlight the evolution of computational structure-based design methodology, and the impact of that methodology
on drug discovery.
Keywords: Structure-based design, modeling, computational chemistry, computer-aided drug design.
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