Biomolecular Simulations in Structure-Based Drug Discovery

A timely and topical survey of modern simulation tools and their applications in realΓÇôlife drug discovery, allowing for better and quicker results in structureΓÇôbased drug design.
The first part of this practical guide for industry professionals describes common tools used in the biomolecular simulation of drugs and their targets. A critical analysis of the accuracy of the predictions, the integration of modeling with other experimental data combined with numerous case studies from different therapeutic fields enable users to quickly adopt these new methods for their current projects. The second part then shows how these tools can be applied to drug discovery and development projects. Modeling experts from the pharmaceutical industry and from leading academic institutions present realΓÇôlife examples for important target classes such as GPCRs, kinases and amyloids as well as for common challenges in structureΓÇôbased drug discovery.
With its inclusion of novel methods and strategies for the modeling of drugΓÇôtarget interactions in the framework of realΓÇôlife drug discovery and development, this applicationΓÇôoriented reference is tailorΓÇômade for medicinal chemists and those working in the pharmaceutical industry.