Quantitative Drug Design: A Critical Introduction, Second Edition
Autor Yvonne C. Martinen Limba Engleză Paperback – 19 sep 2019
New to the Second Edition
- A new chapter on methods that identify the 3D conformations to use for 3D QSAR
- New discussions on partial least squares, multidimensional scaling, clustering, support vector machines, kNN potency prediction, and recursive partitioning
- Expanded case studies that include the results of data that has been re-analyzed using newer methods
- A new case study on the discovery of novel dopaminergics with pharmacophore mapping and CoMFA
- A new case study on the application of CoMFA to series in which the 3D structure of the ligand-protein complex is known
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 will help you avoid traps when dealing with quantitative drug design.
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Specificații
ISBN-13: 9780367384142
ISBN-10: 0367384140
Pagini: 292
Dimensiuni: 156 x 234 x 18 mm
Greutate: 0.45 kg
Ediția:2nd edition
Editura: CRC Press
Colecția CRC Press
ISBN-10: 0367384140
Pagini: 292
Dimensiuni: 156 x 234 x 18 mm
Greutate: 0.45 kg
Ediția:2nd edition
Editura: CRC Press
Colecția CRC Press
Public țintă
Academic and Professional Practice & DevelopmentCuprins
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 Relating 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.
Notă biografică
For more than forty years, Yvonne Connelly Martin worked in drug research at Abbott Laboratories. A long-time leader in computer-assisted drug design, she was a recipient of the Herman Skolnik award of the American Chemical Society in 2009 and the accomplishment award of the Society for Biomolecular Sciences in 2005. Dr. Martin is currently a member of the editorial advisory board and Perspectives editor of the Journal of Computer-Aided Molecular Design.
Descriere
Applying quantitative structure-activity relationship (QSAR) techniques at a state-of-the-art level, this book describes how to transform ligand structure-activity relationships into models that predict the potency or activity/inactivity of new molecules. This edition contains a new chapter