About this book
This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein–ligand poses, describing molecular similarity, structure–activity-relationship (SAR) analysis, and ADMET prediction. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls.
Cutting-edge and unique, Quantum Mechanics in Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.
QM applications Computer-aided drug discovery Fragment Molecular Orbital Method Computational techniques Pharmacology Drug design Medicinal chemistry Structure-based drug discovery
Editors and affiliations
- DOI https://doi.org/10.1007/978-1-0716-0282-9
- Copyright Information Springer Science+Business Media, LLC, part of Springer Nature 2020
- Publisher Name Humana, New York, NY
- eBook Packages Springer Protocols
- Print ISBN 978-1-0716-0281-2
- Online ISBN 978-1-0716-0282-9
- Series Print ISSN 1064-3745
- Series Online ISSN 1940-6029
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