Molecular Modeling and Prediction of Bioactivity

Editors: Gundertofte, Klaus, Jørgensen, Fleming Steen (Eds.)

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About this book

Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration. For any set of compounds, these relationships are by necessity complicated, particularly when the properties are of biological nature. To investigate and utilize such complicated relationships, henceforth abbreviated SAR for structure-activity relationships, and QSAR for quantitative SAR, we need a description of the variation in chemical structure of relevant compounds and biological targets, good measures of the biological properties, and, of course, an ability to synthesize compounds of interest. In addition, we need reasonable ways to construct and express the relationships, i. e. , mathematical or other models, as well as ways to select the compounds to be investigated so that the resulting QSAR indeed is informative and useful for the stated purposes. In the present context, these purposes typically are the conceptual understanding of the SAR, and the ability to propose new compounds with improved property profiles. Here we discuss the two latter parts of the SARlQSAR problem, i. e. , reasonable ways to model the relationships, and how to select compounds to make the models as "good" as possible. The second is often called the problem of statistical experimental design, which in the present context we call statistical molecular design, SMD. 1.

Table of contents (134 chapters)

Table of contents (134 chapters)
  • Strategies for Molecular Design Beyond the Millennium

    Pages 3-23

    Snyder, James P. (et al.)

  • Multivariate Design and Modelling in QSAR, Combinatorial Chemistry, and Bioinformatics

    Pages 27-45

    Wold, Svante (et al.)

  • QSAR Study of PAH Carcinogenic Activities: Test of a General Model for Molecular Similarity Analysis

    Pages 47-52

    Herndon, William C. (et al.)

  • Comparative Molecular Field Analysis of Aminopyridazine Acetylcholinesterase Inhibitors

    Pages 53-58

    Sippl, Wolfgang (et al.)

  • The Influence of Structure Representation on QSAR Modelling

    Pages 59-64

    Novič, Marjana (et al.)

Buy this book

eBook 91,62 €
price for Spain (gross)
  • ISBN 978-1-4615-4141-7
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover 124,79 €
price for Spain (gross)
  • ISBN 978-1-4613-6857-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
Softcover 114,39 €
price for Spain (gross)
  • ISBN 978-0-306-46217-7
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
  • The final prices may differ from the prices shown due to specifics of VAT rules
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Bibliographic Information

Bibliographic Information
Book Title
Molecular Modeling and Prediction of Bioactivity
Editors
  • Klaus Gundertofte
  • Fleming Steen Jørgensen
Copyright
2000
Publisher
Springer US
Copyright Holder
Springer Science+Business Media New York
eBook ISBN
978-1-4615-4141-7
DOI
10.1007/978-1-4615-4141-7
Softcover ISBN
978-1-4613-6857-1
Softcover ISBN
978-0-306-46217-7
Edition Number
1
Number of Pages
XVI, 502
Topics