Biomolecular simulations in structure-based drug discovery

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This guide explores the application of modern simulation tools in drug design, focusing on their role in structure-based drug discovery. It provides a comprehensive review of current biomolecular simulation tools, emphasizing their robustness and speed, making them accessible to non-specialists. The authors discuss common tools for simulating drugs and their targets, analyzing the accuracy of predictions and demonstrating how to integrate modeling with experimental data. Numerous case studies from various therapeutic fields illustrate the practical application of these methods, helping professionals adopt new strategies for their projects. Real-life examples from experts in the pharmaceutical industry and academia cover significant target classes, including GPCRs, ion channels, and amyloids, as well as common challenges faced in structure-based drug discovery. This resource is tailored for medicinal chemists and professionals in the pharmaceutical sector, offering insights into novel methods for modeling drug-target interactions within real-life contexts. It serves as an application-oriented reference, highlighting the potential of simulation tools to complement or even replace traditional laboratory assays, ultimately leading to improved outcomes in drug design.