Computer-Aided Drug Design: Development of New Heterocyclic Molecules

The application of computer-assisted drug design methods to the identification of new inhibitors targeting the responsible receptors of the studied diseases is described in this book. After synthesizing a range of analogs, a structure-activity relationship (SAR) may be established, and the SAR could then be utilized as a guideline for future synthesis and optimization. Computer simulations of ligand-receptor complexes provide also structural insights into the interactions, allowing the hit-to-lead optimization process to be rationally driven. Further, Lipinski's rule of five and ADMET prediction were performed to identify new inhibitors for the above targets. The designed lead compounds pave the way for the development of safe and effective clinical candidates that might one day be used to treat the above-mentioned diseases. We will focus our discussion in this book on the several intriguing scientific papers published by our research group in a variety of international journals.