Computational Approaches in Drug Discovery and Design

Drug discovery is an expensive and complicated process. The drug must fulfill some criteria of being nontoxic, bioavailable, and potent. In the view of evermore stringent demands about efficacy, potency, and safety, the finding of the new drug-like molecule has become a complex and resource-intensive undertaking. Now, the availability of 3D structures of molecular drug targets and advances in computational approaches and bioinformatics speed up the application of molecular modeling in discovery. In this chapter, several molecular modeling strategies employed in modern drug discovery program are discussed. The concepts of structure- and ligand-based drug designing, protein modeling and visualization, molecular docking, virtual screening, molecular dynamics simulation, pharmacophore modeling, and QSAR approaches have been explained. Besides, we also provide important database resources and tools available for drug research. Finally, we present case studies conducted in our lab, showing how computational approaches can be implemented in reality for the discovery and designing of novel drugs from natural sources.