Medicinal Chemistry - Fusion of Traditional and Western Medicine

Volume: 2

Second Edition

Indexed in: Book Citation Index, Science Edition, EBSCO.

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How New Drugs Are Developed: Improve the Lead Compound

Pp. 252-272 (21)

Robert E. Smith


To improve the lead compound, chemists can do rational drug design. They can systematically alter the structure of the lead compound to provide different compounds that are more effective and have 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, do 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.


Rational drug design, QSAR, combinatorial synthesis, high throughput screening.


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