Biomolecular Simulations In Structure-Based Drug Discovery

A timely and topical survey of modern simulation tools and their applications in real-life drug discovery, allowing for better and quicker results in structure-based 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 real-life examples for important target classes such as GPCRs, kinases and amyloids as well as for common challenges in structure-based drug discovery.
With its inclusion of novel methods and strategies for the modeling of drug-target interactions in the framework of real-life drug discovery and development, this application-oriented reference is tailor-made for medicinal chemists and those working in the pharmaceutical industry.

Francesco Luigi Gervasio holds a chair in Biomolecular Modelling and is professor of Chemistry and professor of Structural and Molecular Biology at University College London (UK). He is a member of the management committee CCPBioSim (UK Collaborative Computational Project for Biomolecular Simulation). Professor Gervasio has authored over 80 scientific publications in high impact journals and has organized numerous conferences and workshops in the field of biomolecular simulations.

Vojtech Spiwok is a researcher of University of Chemistry and Technology, Prague (Czech Republic). He has authored 37 scientific publications on biomolecular simulations with a special emphasis on development and application of enhanced sampling techniques.