ABSTRACT
The widespread use of computer-based methods has had a dramatic impact on research in the physical, biological, and medical sciences. Applications of computational chemistry to drug design have clearly advanced the discovery of bioactive compounds. Computer speeds have allowed scientists in all elds to tackle problems that were not possible 20 years ago. Using highly specialized software, drug discovery scientists can apply energy-based calculations to help understand drug-receptor interactions at the molecular level. The molecular structure of drug candidates can be inserted into binding sites in silico to determine optimal interactions. The information can be used to design novel compounds with improved ts for the binding sites under examination.
