An Introduction to Chemoinformatics
An Introduction to Chemoinformatics by Andrew R. Leach, published by Springer Netherlands on September 4, 2007, is a comprehensive resource that introduces the major techniques of chemoinformatics. This 1 Revised edition, consisting of 255 pages, explores the intersection of computer science, mathematics, and chemistry to address various challenges in the field. The book covers the representation of 2D and 3D molecular structures, the calculation of molecular descriptors, and the construction of mathematical models.
Readers will find a detailed examination of essential topics such as molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. The text includes simple illustrative examples and case studies from the literature to clarify key concepts. Aimed at graduate students, final-year undergraduates, and professional scientists, this book requires only a basic familiarity with chemistry and some mathematical concepts, making it accessible for those looking to deepen their understanding of chemoinformatics.
Official synopsis Publisher
Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems.
This, the first text written specifically for this field, aims to provide an introduction to the major techniques of chemoinformatics. 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.
The book is aimed at graduate students, final-year undergraduates, and professional scientists. No prior knowledge is assumed other than a familiarity with chemistry and some basic mathematical concepts.
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