ABSTRACT
Computer-aided drug design (CADD) has enjoyed a long and successful history in its development and applications. Even before the computer age, chemists and medicinal chemists used their intuition and experience to design molecules with desired biological profiles. However, as in practically all areas of chemistry, rapid accumulation of vast amounts of experimental information of biologically active molecules naturally led to the development of theoretical and computational tools for the rational analysis and design of bioactive molecules. The power of these tools rests solidly on a variety of well-established scientific disciplines including theoretical and experimental chemistry, biochemistry, biophysics, pharmacology, and computer science. This unique combination of underlying scientific disciplines makes CADD an indispensable complementary tool for most types of experimental research in drug design and development.
