Skip to content
Register Sign in Wishlist

Drug Design
Structure- and Ligand-Based Approaches

$85.00 USD

William L. Jorgensen, Gregory Petsko, Dagmar Ringe, Stephen K. Burley, Gavin Hirst, Paul Sprengeler, Siegfried Reich, Christopher A. Lepre, Peter J. Connolly, Jonathan M. Moore, Michael R. Shirts, David L. Mobley, Scott P. Brown, Fangyu Ding, Carlos Simmerling, Martha S. Head, Kenneth M. Merz, Steven L. Dixon, Alexander Tropsha, William J. Egan, Charles H. Reynolds, Arthur M. Doweyko, M. Katharine Holloway, Nigel J. Liverton, John A. McCauley, Michael T. Rudd, John W. Butcher, Steve S. Carroll, Jillian DiMuzio, Christine Fandozzi, Kevin F. Gilbert, Shi-Shan Mao, Charles J. MacIntyre, Kevin T. Nguyen, Joseph J. Romano, Mark Stahlhut, Bang-Lin Wan, David B. Olsen, Joseph P. Vacca, Andrew S. Murkin, Vern L. Schramm, Frank U. Axe, Qiaolin Deng
View all contributors
  • Date Published: June 2010
  • availability: This ISBN is for an eBook version which is distributed on our behalf by a third party.
  • format: Adobe eBook Reader
  • isbn: 9780511731365

$ 85.00 USD
Adobe eBook Reader

You will be taken to ebooks.com for this purchase
Buy eBook Add to wishlist

Other available formats:
Hardback


Looking for an inspection copy?

This title is not currently available on inspection

Description
Product filter button
Description
Contents
Resources
Courses
About the Authors
  • Structure-based (SBDD) and ligand-based (LBDD) drug design are extremely important and active areas of research in both the academic and commercial realms. This book provides a complete snapshot of the field of computer-aided drug design and associated experimental approaches. Topics covered include X-ray crystallography, NMR, fragment-based drug design, free energy methods, docking and scoring, linear-scaling quantum calculations, QSAR, pharmacophore methods, computational ADME-Tox, and drug discovery case studies. A variety of authors from academic and commercial institutions all over the world have contributed to this book, which is illustrated with more than 200 images. This is the only book to cover the subject of structure and ligand-based drug design, and it provides the most up-to-date information on a wide range of topics for the practising computational chemist, medicinal chemist, or structural biologist. Professor Kenneth Merz has been selected as the recipient of the 2010 ACS Award for Computers in Chemical & Pharmaceutical Research that recognizes the advances he has made in the use of quantum mechanics to solve biological and drug discovery problems.

    • Covers a wide range of topics in rational drug design
    • Includes many of the most recent developments in computer-aided drug design
    • Leading researchers in the field provide a snapshot of what is happening now
    Read more

    Customer reviews

    Not yet reviewed

    Be the first to review

    Review was not posted due to profanity

    ×

    , create a review

    (If you're not , sign out)

    Please enter the right captcha value
    Please enter a star rating.
    Your review must be a minimum of 12 words.

    How do you rate this item?

    ×

    Product details

    • Date Published: June 2010
    • format: Adobe eBook Reader
    • isbn: 9780511731365
    • contains: 204 b/w illus. 26 tables
    • availability: This ISBN is for an eBook version which is distributed on our behalf by a third party.
  • Table of Contents

    Preface
    1. Progress and issues for computationally guided lead discovery and optimization William L. Jorgensen
    Part I. Structural biology:
    2. X-ray crystallography in the service of structure-based drug design Gregory A. Petsko and Dagmar Ringe
    3. Fragment-based structure-guided drug discovery: strategy, process, and lessons from human protein kinases Stephen K. Burley, Gavin Hirst, Paul Sprengeler and Siegfried Reich
    4. NMR in fragment-based drug discovery Christopher A. Lepre, Peter J. Connolly and Jonathan M. Moore
    Part II. Computational Chemistry Methodology:
    5. Free-energy calculations in structure-based drug design Michael R. Shirts, David L. Mobley and Scott P. Brown
    6. Studies of drug resistance and the dynamic behavior of HIV-1 protease through molecular dynamics simulations Fangyu Ding and Carlos Simmerling
    7. Docking: a domesday report Martha S. Head
    8. The role of quantum mechanics in structure-based drug design Kenneth M. Merz
    9. Pharmacophore methods Steven L. Dixon
    10. QSAR in drug discovery Alexander Tropsha
    11. Predicting ADME properties in drug discovery William J. Egan
    Part III. Applications to drug discovery:
    12. Computer-aided drug design: a practical guide to protein-structure-based modeling Charles H. Reynolds
    13. Structure-based drug design case study: p38 Arthur M. Doweyko
    14. Structure-based design of novel P2-P4 macrocyclic inhibitors of hepatitis C NS3/4A protease M. Katharine Holloway and Nigel J. Liverton
    15. Purine nucleoside phosphorylases as targets for transition-state analog design Andrew S. Murkin and Vern L. Schramm
    16. GPCR 3D modeling Frank U. Axe
    17. Structure-based design of potent glycogen phosphorylase inhibitors Qiaolin Deng.

  • Editors

    Kenneth M. Merz, Jr, University of Florida
    Kenneth M. Merz received his PhD in organic chemistry at the University of Texas at Austin and completed postdoctoral research at Cornell University and the University of California, San Francisco. He is a member of the Quantum Theory Project and Professor of Chemistry at the University of Florida, Gainesville.

    Dagmar Ringe, Brandeis University, Massachusetts
    Dagmar Ringe received her PhD in biochemistry at Boston University. She is Professor of Biochemistry and Chemistry in the Rosenstiel Basic Medical Sciences Research Center at Brandeis University, Waltham, Massachusetts.

    Charles H. Reynolds, Johnson & Johnson Pharmaceutical Research & Development
    Charles H. Reynolds received his PhD in theoretical organic chemistry at the University of Texas, Austin. He is a Research Fellow at Johnson & Johnson Pharmaceutical Research and Development, Spring House, Pennsylvania.

    Contributors

    William L. Jorgensen, Gregory Petsko, Dagmar Ringe, Stephen K. Burley, Gavin Hirst, Paul Sprengeler, Siegfried Reich, Christopher A. Lepre, Peter J. Connolly, Jonathan M. Moore, Michael R. Shirts, David L. Mobley, Scott P. Brown, Fangyu Ding, Carlos Simmerling, Martha S. Head, Kenneth M. Merz, Steven L. Dixon, Alexander Tropsha, William J. Egan, Charles H. Reynolds, Arthur M. Doweyko, M. Katharine Holloway, Nigel J. Liverton, John A. McCauley, Michael T. Rudd, John W. Butcher, Steve S. Carroll, Jillian DiMuzio, Christine Fandozzi, Kevin F. Gilbert, Shi-Shan Mao, Charles J. MacIntyre, Kevin T. Nguyen, Joseph J. Romano, Mark Stahlhut, Bang-Lin Wan, David B. Olsen, Joseph P. Vacca, Andrew S. Murkin, Vern L. Schramm, Frank U. Axe, Qiaolin Deng

Sign In

Please sign in to access your account

Cancel

Not already registered? Create an account now. ×

Sorry, this resource is locked

Please register or sign in to request access. If you are having problems accessing these resources please email lecturers@cambridge.org

Register Sign in
Please note that this file is password protected. You will be asked to input your password on the next screen.

» Proceed

You are now leaving the Cambridge University Press website. Your eBook purchase and download will be completed by our partner www.ebooks.com. Please see the permission section of the www.ebooks.com catalogue page for details of the print & copy limits on our eBooks.

Continue ×

Continue ×

Continue ×

Find content that relates to you

Join us online

This site uses cookies to improve your experience. Read more Close

Are you sure you want to delete your account?

This cannot be undone.

Cancel

Thank you for your feedback which will help us improve our service.

If you requested a response, we will make sure to get back to you shortly.

×
Please fill in the required fields in your feedback submission.
×