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.
General
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