The capabilities of nanoelectronic 2-D materials for bio-inspired computing and drug delivery indicate their significance in modern drug design.

Remarkable advancements in the computational techniques and nanoelectronics have attracted considerable interests for development of highly-sophisticated materials (Ms) including the theranostics with optimal characteristics and innovative delivery systems. Analyzing the huge amounts of multivariate data and solving the newly-emerged complicated problems including the healthcare-related ones have created increasing demands for improving the computational speed and minimizing the consumption of energy. Shifting towards the non-von Neumann approaches enables performing specific computational tasks and optimizing the processing of signals. Besides usefulness for neuromorphic computing and increasing the efficiency of computation energy, 2-D electronic Ms are capable of optical sensing with ultra-fast and ultra-sensitive responses, mimicking the neurons, detection of pathogens or biomolecules, and prediction of the progression of diseases, assessment of the pharmacokinetics/pharmacodynamics of therapeutic candidates, mimicking the dynamics of the release of neurotransmitters or fluxes of ions that might provide a deeper knowledge about the computations and information flow in the brain, and development of more effective treatment protocols with improved outcomes. 2-D Ms appear as the major components of the next-generation electronically-enabled devices for highly-advanced computations, bio-imaging, diagnostics, tissue engineering, and designing smart systems for site-specific delivery of therapeutics that might result in the reduced adverse effects of drugs and improved patient compliance. This manuscript highlights the significance of 2-D Ms in the neuromorphic computing, optimizing the energy efficiency of the multi-step computations, providing novel architectures or multi-functional systems, improved performance of a variety of devices and bio-inspired functionalities, and delivery of theranostics.