Chapter 11 - Nanoinformatics and nanomodeling: Recent developments in computational nanodrug design and delivery systems

Abstract

After computational drug designing and genome analysis developments, nanoinformatics is emerging as a next-generation drug designing and simulation study for the nanodrug candidate. Nanoinformatics requires adapting professional bioinformaticians and computational chemists to analyze nanobiotechnological data. For this, many classical bioinformatics and chemistry tools merged for nanoinformaticians to correctly predict and evaluate the drugs. This process sounds excellent and successful, thus, the informaticians explored a new era of drug designing. Theoretical and computational modeling is pivotal for embracing existing scientific research problems of cheminformatics fundamentals, optimization of the configuration, drug development, and administration, etc. DNA computing information can act as a catalyst in nanotechnological developments. It opens the prospects for nanomedicine and regenerative medicine to enable healthcare at the atomic or bimolecular level. Clinical practice in nanorelated applications and updates through research leads to a new stream termed “translational nanoinformatics.” In this chapter, we reviewed the basics of nanoinformatics, in-silico workflow pipelines that aim at developing efficient nanomedicines, and their application in nanodrug design and delivery systems to find better cures. Also, various computational approaches, the milestone covered, promises, and challenges are discussed.