Computational Methods for Rational Drug Design

"Drug design is the process of finding new medications based on the knowledge of a biological target. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the molecular target with which they interact and bind. Frequently, it relies on computer modeling techniques and bioinformatics approaches. In addition to small molecules, biopharmaceuticals and especially peptide-based therapeutics are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also gained great advances"--