Handbook of chemoinformatics algorithms
by
Faulon, Jean-Loup.
Title
:
Handbook of chemoinformatics algorithms
Author
:
Faulon, Jean-Loup.
ISBN
:
9781420082999
Publication Information
:
Boca Raton : Chapman & Hall/CRC, 2010.
Physical Description
:
xii, 440 p. : ill.
Series
:
Chapman & Hall/CRC mathematical and computational biology series ; 33
Series Title
:
Chapman & Hall/CRC mathematical and computational biology series ; 33
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 Jr̲g 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 --
ch. 8. Structure enumeration and sampling / Markus Meringer -- ch. 9. Computer-aided molecular design : inverse design / Donald P. Visco, Jr. -- ch. 10. Computer-aided molecular design : De Novo design / Diana C. Roe -- ch. 11. Reaction network generation / Jean-Loup Faulon and Pablo Carbonell -- ch. 12. Open source chemoinformatics software and database technologies / Rajarshi Guha -- ch. 13. Sequence alignment algorithms : applications to glycans and trees and tree-like structures / Tatsuya Akutsu -- ch. 14. Machine learning-based bioinformatics algorithms : application to chemicals / Shawn Martin -- ch. 15. Using systems biology techniques to determine metabolic fluxes and metabolite pool sizes / Fangping Mu ... [et al.].
Subject Term
:
Cheminformatics -- Handbooks, manuals, etc.
Algorithms.
Graph theory.
Added Author
:
Faulon, Jean-Loup.
Bender, Andreas, 1976-
Electronic Access
:
Library | Material Type | Item Barcode | Shelf Number | [[missing key: search.ChildField.HOLDING]] | Status |
---|
Online Library | E-Book | 291421-1001 | ONLINE | | Elektronik Kütüphane |