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H. M. Cartwright: An Introduction to Evolutionary Computation
andEvolutionary Algorithms; B. Hartke: Application of Evolutionary
Algorithms to Global Cluster Geometry Optimization; K.D.M. Harris,
R.L. Johnston, S. Habershon: Application of Evolutionary
Computation in Structure Solution from Diffraction Data; S. M.
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.
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