| Description |
1 online resource (xii, 440 pages) : illustrations |
| Series |
Chapman & Hall/CRC mathematical and computational biology series |
|
Chapman and Hall/CRC mathematical & computational biology series
|
| 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 |
| Summary |
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 |
| Bibliography |
Includes bibliographical references and index |
| Notes |
Print version record |
| Subject |
Cheminformatics -- Handbooks, manuals, etc
|
|
Algorithms.
|
|
Graph theory.
|
|
Computer algorithms.
|
|
Chemistry.
|
|
Chemistry
|
|
Informatics
|
|
Algorithms
|
|
algorithms.
|
|
chemistry.
|
|
SCIENCE -- Chemistry -- Clinical.
|
|
Computer algorithms
|
|
Chemistry
|
|
Algorithms
|
|
Cheminformatics
|
|
Graph theory
|
| Genre/Form |
handbooks.
|
|
Handbooks and manuals
|
|
Handbooks and manuals.
|
|
Guides et manuels.
|
| Form |
Electronic book
|
| Author |
Faulon, Jean-Loup.
|
|
Bender, Andreas, 1976-
|
| ISBN |
9781420082999 |
|
142008299X |
|
