Skip to main content

Quantum Mechanics in Drug Discovery

  • Book
  • © 2020

Overview

  • Includes cutting-edge techniques
  • Provides step-by-step detail for reproducible results
  • Contains key implementation advice from the experts

Part of the book series: Methods in Molecular Biology (MIMB, volume 2114)

This is a preview of subscription content, log in via an institution to check access.

Access this book

eBook USD 109.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 139.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 249.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access

Licence this eBook for your library

Institutional subscriptions

Table of contents (20 protocols)

Keywords

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 resourcefor structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.

Editors and Affiliations

  • Evotec (UK) Ltd., Abingdon, UK

    Alexander Heifetz

Bibliographic Information

  • Book Title: Quantum Mechanics in Drug Discovery

  • Editors: Alexander Heifetz

  • Series Title: Methods in Molecular Biology

  • DOI: https://doi.org/10.1007/978-1-0716-0282-9

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media, LLC, part of Springer Nature 2020

  • Hardcover ISBN: 978-1-0716-0281-2Published: 04 February 2020

  • Softcover ISBN: 978-1-0716-0284-3Published: 04 February 2021

  • eBook ISBN: 978-1-0716-0282-9Published: 03 February 2020

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: X, 360

  • Number of Illustrations: 33 b/w illustrations, 117 illustrations in colour

  • Topics: Pharmaceutical Sciences/Technology, Bioinformatics, Quantum Computing

Publish with us