Description

Book Synopsis

Since the publication of the first edition, the field has changed dramatically. Scientists can now explicitly consider 3D features in quantitative structure-activity relationship (QSAR) studies and often have the 3D structure of the macromolecular target to guide the 3D QSAR. Improvements in computer hardware and software have also made the methods more accessible to scientists. Taking these developments into account, Quantitative Drug Design: A Critical Introduction, Second Edition shows scientists how to apply QSAR techniques at a state-of-the-art level.



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

    Table of Contents

    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.

Quantitative Drug Design

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    A Hardback by Yvonne C. Martin

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      Publisher: Taylor & Francis Inc
      Publication Date: Publication Date: 06/05/2010
      ISBN13: 9781420070996, 978-1420070996
      ISBN10: 1420070991

      Description

      Book Synopsis

      Since the publication of the first edition, the field has changed dramatically. Scientists can now explicitly consider 3D features in quantitative structure-activity relationship (QSAR) studies and often have the 3D structure of the macromolecular target to guide the 3D QSAR. Improvements in computer hardware and software have also made the methods more accessible to scientists. Taking these developments into account, Quantitative Drug Design: A Critical Introduction, Second Edition shows scientists how to apply QSAR techniques at a state-of-the-art level.



      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

        Table of Contents

        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.

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