Cheminformatics and Computational Chemical Biology

Quantitative structure activity relationship

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QSAR is used to predict the activity of compounds from their structures. Drug design, sometimes referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the bio molecular target with which they interact and therefore will bind to it. Finally, drug design that relies on the knowledge of the three-dimensional structure of the bio molecular target is known as structure-based drug design. In addition to small molecules, biopharmaceuticals and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also been developed.  Fragment-based drug discovery (FBDD) is a method used for finding lead compounds as part of the drug discovery process.