Computer Aided Drug 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 structureand 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. R. K. Pathak M. Baunthiyal Department of Biotechnology, Govind Ballabh Pant Institute of Engineering Technology, Pauri Garhwal, Uttarakhand, India D. B. Singh Department of Biotechnology, Institute of Biosciences and Biotechnology, Chhatrapati Shahu Ji Maharaj University, Kanpur, Uttar Pradesh, India M. Sagar Department of Bioinformatics, University Institute of Engineering and Technology, Chhatrapati Shahu Ji Maharaj University, Kanpur, Uttar Pradesh, India A. Kumar Rani Lakshmi Bai Central Agricultural University, Jhansi, Uttar Pradesh, India The Editor(s) (if applicable) and The Author(s) under exclusive licence to Springer Nature Singapore Pte Ltd. 2020 D. B. Singh (ed. Computer Aided Drug Design, https:/doi.org/10.1007/978 981 15 6815 2_1 1