Abstract

To improve the lead compound, chemists can design rational drug. They can systematically alter the structure of the lead compound to yield different compounds that are more effective and present fewer side effects. The structures of compounds drawn in silico can be docked to the target proteins and interaction energies calculated. Databases of biochemical and medicinal interactions can be evaluated using network theory to find new targets for therapy. Computer programs can be used to calculate molecular and quantum mechanical descriptors, which can be correlated to the measured properties in a quantitative structure-activity relationship, or QSAR. Other tools of rational drug design are to model molecular structures and their binding to potential targets, to perform combinatorial synthesis and high throughput screening for any of a number of biological effects. One can also look for the genetic cause of a disease and a way to deliver the correct gene into the patient in gene therapy.