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This book describes some of the most exciting developments for
the discovery of new drugs, such as Fragment-based methods. It
contains the latest developments in technologies that can be used
to obtain the 3-D structures. This book includes experimental
approaches using X-ray crystallography and NMR for Fragment-based
screening as well as other biophysical methods for studying
protein/ligand interactions.
This book aims to provide an introduction to the major
techniques of chemoinformatics. It is the first text written
specifically for this field. The first part of the book deals with
the representation of 2D and 3D molecular structures, the
calculation of molecular descriptors and the construction of
mathematical models. The second part describes other important
topics including molecular similarity and diversity, the analysis
of large data sets, virtual screening, and library design. Simple
illustrative examples are used throughout to illustrate key
concepts, supplemented with case studies from the literature.
This book aims to provide an introduction to the major techniques
of chemoinformatics. It is the first text written specifically for
this field. The first part of the book deals with the
representation of 2D and 3D molecular structures, the calculation
of molecular descriptors and the construction of mathematical
models. The second part describes other important topics including
molecular similarity and diversity, the analysis of large data
sets, virtual screening, and library design. Simple illustrative
examples are used throughout to illustrate key concepts,
supplemented with case studies from the literature.
This book describes the latest developments in technologies that
can be used to obtain the 3-D structures including the high profile
structural genomics approaches being utilised worldwide. The use of
3-D protein structures in new, Fragment-based, approaches to drug
discovery are described in some detail. This book includes
experimental approaches using X-ray crystallography and NMR for
Fragment-based screening as well as other biophysical methods for
studying protein/ligand interactions. In addition, developments in
computational chemistry methodology are covered together with an
assessment of practical applications.
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