Amperometric biosensors are widely used in point-of-care medical devices that help patients control blood glucose and cholesterol levels in an effective and convenient way. On the other hand, computer-aided technologies for biosensor design remain an actively developing field. In this chapter, we present a computational model for biosensor design that uses a reaction-diffusion equation. We have successfully applied this model to simulate cholesterol analysis based on a multienzyme system. Furthermore, we show that this computer-aided approach can be used to optimize biosensor performance. This model can be applied to industry-grade biosensor development and can be easily extended to model multiple types of biosensors for a wide array of clinical applications.
Part of the book: Computer-aided Technologies
Chemical similarity networks are an emerging area of interest in medicinal chemistry, chemical biology, and systems chemoinformatics that are currently being applied to drug target prediction, drug repurposing, and drug discovery in the new paradigm of poly-pharmacology and systems biology. In this chapter, we discuss the network-based drug target identification and discovery framework called chemical similarity network analysis pull-down (CSNAP) and its applications. We highlight the utility of CSNAP in identifying novel antimitotic drugs and their targets through practical case studies.
Part of the book: Special Topics in Drug Discovery
The drug discovery process from hit-to-lead has been a challenging task that requires simultaneously optimizing numerous factors from maximizing compound activity, efficacy to minimizing toxicity and adverse reactions. Recently, the advance of artificial intelligence technique enables drugs to be efficiently purposed in silico prior to chemical synthesis and experimental evaluation. In this chapter, we present fundamental concepts of artificial intelligence and their application in drug design and discovery. The emphasis will be on machine learning and deep learning, which demonstrated extensive utility in many branches of computer-aided drug discovery including de novo drug design, QSAR (Quantitative Structure–Activity Relationship) analysis, drug repurposing and chemical space visualization. We will demonstrate how artificial intelligence techniques can be leveraged for developing chemoinformatics pipelines and presented with real-world case studies and practical applications in drug design and discovery. Finally, we will discuss limitations and future direction to guide this rapidly evolving field.
Part of the book: Cheminformatics and its Applications