20 - Computational Drug Design & Virtual Screening (S2E5)

16 min • 23 mars 2025

This episode explores the world of computer-aided drug design and virtual screening, where computers act as molecular matchmakers. We'll discuss methods to model target interactions and virtually screen compounds, focusing on molecular docking, in silico predictions, and early AI applications. The role of deep learning models like AlphaFold in structure prediction will also be examined. This episode provides a glimpse into the exciting future of drug discovery where computers are revolutionizing how we find and develop new medicines.

Furthermore, we will discuss the challenges in computational screening, such as docking limitations and accuracy issues. The episode will delve into different virtual screening approaches, including ligand-based and structure-based virtual screening, and explore the strengths and weaknesses of each. We'll also touch upon the concept of ADME (absorption, distribution, metabolism, and excretion) and its importance in drug development. The episode will conclude with a discussion of the future of computational drug design, highlighting the potential of quantum computing and organ-on-a-chip systems to revolutionize the field.