Biomolecular Simulations in Structure-Based Drug Discovery

0518239 - MBÚ 2020 RIV DE eng M - Monography Chapter
Pandey, Saurabh Kumar - Bonhenry, Daniel - Ettrich, Rüdiger
Ion Channel Simulations.
Biomolecular Simulations in Structure-Based Drug Discovery. Weinheim: WILEY-V C H VERLAG GMBH, 2019 - (Gervasio, F.; Spiwok, V.), s. 247-280. ISBN 978-3-527-80684-3
R&D Projects: GA MŠMT(CZ) LM2015055; GA MŠMT(CZ) LTC17069; GA ČR(CZ) GA13-21053S
EU Projects: European Commission EFRR-Interreg Rakousko-Česká republika,CAC-SuMeR ATCZ 17
Research Infrastructure: C4SYS - 90055
Institutional support: RVO:61388971
Keywords : molecular-dynamics simulations * protein-structure prediction * gated potassium channels
OECD category: Microbiology

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.

Permanent Link: http://hdl.handle.net/11104/0303400