© 2020

Quantum Mechanics in Drug Discovery

  • Alexander Heifetz

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

Table of contents

  1. Front Matter
    Pages i-x
  2. Christofer S. Tautermann
    Pages 1-17
  3. Alexander Heifetz, Tim James, Michelle Southey, Mike J. Bodkin, Steven Bromidge
    Pages 37-48
  4. Yoshio Okiyama, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka
    Pages 105-122
  5. Dmitri G. Fedorov, Hui Li, Vladimir Mironov, Yuri Alexeev
    Pages 123-142
  6. Stephan Irle, Van Q. Vuong, Mouhmad H. Elayyan, Marat R. Talipov, Steven M. Abel
    Pages 149-161
  7. Alexander Heifetz, Tim James, Michelle Southey, Inaki Morao, Dmitri G. Fedorov, Mike J. Bodkin et al.
    Pages 163-175
  8. Alexander Heifetz, Vladimir Sladek, Andrea Townsend-Nicholson, Dmitri G. Fedorov
    Pages 187-205
  9. Matthew Habgood, Tim James, Alexander Heifetz
    Pages 207-229
  10. Martin Kotev, Laurie Sarrat, Constantino Diaz Gonzalez
    Pages 231-255
  11. M. Gabriela Aucar, Claudio N. Cavasotto
    Pages 269-284
  12. Alfonso Pozzan
    Pages 285-305
  13. Alessio Lodola, Donatella Callegari, Laura Scalvini, Silvia Rivara, Marco Mor
    Pages 307-337

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

  • Alexander Heifetz
    • 1
  1. 1.Evotec (UK) Ltd.AbingdonUK

Bibliographic information

  • Book Title Quantum Mechanics in Drug Discovery
  • Editors Alexander Heifetz
  • Series Title Methods in Molecular Biology
  • Series Abbreviated Title Methods Molecular Biology
  • DOI
  • Copyright Information Springer Science+Business Media, LLC, part of Springer Nature 2020
  • Publisher Name Humana, New York, NY
  • eBook Packages Springer Protocols
  • Hardcover ISBN 978-1-0716-0281-2
  • Softcover ISBN 978-1-0716-0284-3
  • eBook ISBN 978-1-0716-0282-9
  • 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
    Quantum Computing
  • Buy this book on publisher's site