Handbook of chemoinformatics algorithms [electronic resource] / edited by Jean-Loup Faulon, Andreas Bender.
Describing the characteristics and limitations of key algorithms, this book covers various aspects of chemoinformatics, including structure representation, molecular descriptors, similarity search, virtual screening, and structure-property model generation and validation.
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| Online Access: |
Full Text (via Taylor & Francis) |
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| Other Authors: | , |
| Format: | Electronic eBook |
| Language: | English |
| Published: |
Boca Raton, FL :
Chapman & Hall/CRC,
©2010.
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| Series: | Chapman and Hall/CRC mathematical & computational biology series.
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| Subjects: |
Table of Contents:
- Ch. 1. Representing two-dimensional (2D) chemical structures with molecular graphs / Ovidiu Ivanciuc
- ch. 2. Algorithms to store and retrieve two-dimensional (2D) chemical structures / Milind Misra and Jean-Loup Faulon
- ch. 3. Three-dimensional (3D) molecular representations / Egon L. Willighagen
- ch. 4. Molecular descriptors / Nikolas Fechner, Georg Hinselmann, and Jèorg Kurt Wegner
- ch. 5. Ligand- and structure-based virtual screening / Robert D. Clark and Diana C. Roe
- ch. 6. Predictive quantitative structure-activity relationships modeling : data preparation and the general modeling workflow / Alexander Tropsha and Alexander Golbraikh
- ch. 7. Predictive quantitative structure-activity relationships modeling : development and validation of QSAR models / Alexander Tropsha and Alexander Golbraikh.