About the Book:
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 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 discusses the physical chemistry of ligand macromolecule
interactions and the computer programs that translate a molecule’s potential to
participate in these interactions into fundamentals of multivariate statistics
and validation procedures needed to support a valid structure-activity model. |
