The transmission of information through molecules is a fundamental aspect of nature, underlying collective behaviour, homeostasis, and numerous disorders and diseases. It could hold answers to some of life’s most profound questions. Understanding and engineering this natural communication method, namely Molecular Communications (MC), offers the potential to revolutionize various research fields, including healthcare, computing, and micro/nanorobotics. MC holds promise for novel applications such as continuous health monitoring, smart intrabody drug delivery, and wetware artificial intelligence, all of which could have substantial societal and economic impacts. The main objective of the project was to understand, optimise, and engineer Ligand-Receptor (LR) interactions for high data-rate and reliable MC systems. LR binding interactions are fundamental to natural MC systems, ensuring selective information transfer. These interactions are equally crucial in artificial MC systems to ensure selective and reliable communication. Building upon this understanding, the project’s specific objectives were to: (i) develop an experimentally validated theoretical framework for micro/nanoscale MC; (ii) create an experimental validation platform for micro/nanoscale MC; (iii) optimize and engineer LR interactions for high data-rate MC; and (iv) develop practical MC techniques for high data-rate applications.