The drug discovery and development process are challenging and have
undergone many changes over the last few years. Academic researchers and
pharmaceutical companies invest thousands of dollars a year to search for drugs
capable of improving and increasing people's life quality. This is an expensive, time-consuming, and multifaceted process requiring the integration of several fields of
knowledge. For many years, the search for new drugs was focused on Target-Based
Drug Design methods, identifying natural compounds or through empirical synthesis.
However, with the improvement of molecular modeling techniques and the growth of
computer science, Computer-Aided Drug Design (CADD) emerges as a promising
alternative. Since the 1970s, its main approaches, Structure-Based Drug Design
(SBDD) and Ligand-Based Drug Design (LBDD), have been responsible for
discovering and designing several revolutionary drugs and promising lead and hit
compounds. Based on this information, it is clear that these methods are essential in
drug design campaigns. Finally, this chapter will explore approaches used in drug
design, from the past to the present, from classical methods such as bioisosterism,
molecular simplification, and hybridization, to computational methods such as docking,
molecular dynamics (MD) simulations, and virtual screenings, and how these methods
have been vital to the identification and design of promising drugs or compounds.
Finally, we hope that this chapter guides researchers worldwide in rational drug design
methods in which readers will learn about approaches and choose the one that best fits
their research.
Keywords: CADD, Computational methods, Drug design, Drug discovery, Drug Development, Docking, FBDD, LBDD, QSAR, Rational Design, SBDD.
