Computational Chemistry in Drug Design

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The molecule shown, HIV-1 protease, is an important target for pharmaceutical research. By designing molecules that bind to this protein, scientists are able to drastically inhibit the progress of the disease.
Source: OpenStax Chemistry

OpenStax Chemistry

While the descriptions of chemical bonding involve many theoretical concepts, they also have many practical, real-world applications. For example, drug design is an important field that uses our understanding of chemical bonding to develop pharmaceuticals. This interdisciplinary area of study uses biology (understanding diseases and how they operate) to identify specific targets, such as a binding site that is involved in a disease pathway. By modeling the structures of the binding site and potential drugs, computational chemists can predict which structures can fit together and how effectively they will bind. Thousands of potential candidates can be narrowed down to a few of the most promising candidates. These candidate molecules are then carefully tested to determine side effects, how effectively they can be transported through the body, and other factors. Dozens of important new pharmaceuticals have been discovered with the aid of computational chemistry, and new research projects are underway.

Source:

OpenStax Chemistry. https://openstax.org/

Referrals:

https://www.reddit.com/r/chemistry/


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