عنوان

Quantitative drug design :

1420070991

9781420070996

b766688

Quantitative drug design :

[Book]

a critical introduction /

Yvonne Connolly Martin.

2nd ed.

Boca Raton :

CRC Press/Taylor & Francis,

©2010.

xv, 282 pages :

illustrations ;

25 cm

Includes bibliographical references and index.

Overview of quantitative drug design -- Noncovalent interactions in biological systems -- Preparation of 3D structures of molecules for 3D QSAR -- Calculating physical properties of molecules -- Biological data -- Form of equations that relate potency and physical properties -- Statistical basis of regression and partial least-squares analysis -- Strategy for the statistical evaluation of a data set of related molecules -- Detailed examples of QSAR calculations on erythromycin esters -- Case studies -- Methods to approach other structure-activity problems.

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"Incorporating the novel developments that have occurred in this field since the publication of the first edition, Quantitative Drug Design: A Critical Introduction, Second Edition shows scientists how to apply quantitative structure-activity relationship (QSAR) techniques at a state-of-the-art level. It presents computational methods that analyze the relationships between molecular structure and biological activity, emphasizing techniques that provide a quantitative forecast of biological potency." "Based on the author's four decades of experience in all areas of ligand-based computer-assisted drug design, this invaluable book describes how to transform ligand structure-activity relationships into models that predict the potency or activity/inactivity of new molecules. It discusses the physical chemistry of ligand-macromolecule interactions and the computer programs that translate a molecule's potential to participate in these interactions into interpretable quantitative descriptors. The book also covers the fundamentals of multivariate statistics and validation procedures needed to support a valid structure-activity model."--BOOK JACKET.

Drugs-- Design.

Drugs-- Structure-activity relationships.

QSAR (Biochemistry)

Biopharmaceutics.

Drug Design.

Models, Theoretical.

Quantitative Structure-Activity Relationship.

Drugs-- Design.

Drugs-- Structure-activity relationships.

QSAR (Biochemistry)

Martin, Yvonne Connolly,1936-

20201206115752.0

[Book]

Y