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An Introduction to Chemoinformatics
"This text aims to provide a comprehensive 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 pa...
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| Format: | Printed Book |
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New Delhi
Springer ( India ) Pvt. Ltd.
2007
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Table of Contents:
- Representation and manipulation of 2D molecular structures
- Representation and manipulation of 3D molecular structures
- Molecular descriptors
- Computational models
- Similarity methods
- Selecting diverse sets of compounds
- Analysis of high-throughput screening data
- Virtual screening
- Combinatorial chemistry and library design
- Appendix 1. Matrices, eigenvectors and eigenvalues
- Appendix 2. Conformation, energy calculations and energy surfaces.