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Handbook of chemoinformatics algorithms

Autore: Jean-Loup Faulon; Andreas Bender
Editore: Boca Raton, FL : Chapman & Hall/CRC, ©2010.
Serie: Chapman and Hall/CRC mathematical & computational biology series.
Edizione/Formato:   Libro : EnglishVedi tutte le edizioni e i formati
Banca dati:WorldCat
Sommario:

Describing the characteristics and limitations of key algorithms, this book covers various aspects of chemoinformatics, including structure representation, molecular descriptors, similarity search,  Per saperne di più…

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Genere/forma: Handbooks, manuals, etc
Tipo materiale: Risorsa internet
Tipo documento: Book, Internet Resource
Tutti gli autori / Collaboratori: Jean-Loup Faulon; Andreas Bender
ISBN: 9781420082920 1420082922
Numero OCLC: 226357322
Descrizione: xii, 440 p. : ill. ; 25 cm.
Contenuti: Representing two-dimensional (2D) chemical structures with molecular graphs / Ovidiu Ivanciuc --
Algorithms to store and retrieve two-dimensional (2D) chemical structures / Milind Misra and Jean-Loup Faulon --
Three dimensional (3D) molecular representations / Egon L. Willighagen --
Molecular descriptors / Nikolas Fechner, Georg Hinselmann, and Jörg Kurt Wegner --
Ligand- and structure-based virtual screening / Robert D. Clark and Diana C. Roe --
Predictive quantitative structure--activity relationships modeling: data preparation and the general modeling workflow / Alexander Tropsha and Alexander Golbraikh --
Predictive quantitative structure--activity relationships modeling: development and validation of QSAR models / Alexander Tropsha and Alexander Golbraikh --
Structure enumeration and sampling / Markus Meringer --
Computer-aided molecular design: inverse design / Donald P. Visco, Jr. --
Computer-aided molecular design: de novo design / Diana C. Roe --
Reaction network generation / Jean-Loup Faulon and Pablo Carbonell --
Open source chemoinformatics software and database technologies / Rajarshi Guha --
Sequence alignment algorithms: applications to glycans and trees and tree-like structures / Tatsuya Akutsu --
Machine learning-based bioinformatics algorithms: application to chemicals / Shawn Martin --
Using systems biology techniques to determine metabolic fluxes and metabolite pool sizes / Fangping Mu ... [et al.].
Titolo della serie: Chapman and Hall/CRC mathematical & computational biology series.
Responsabilità: edited by Jean-Loup Faulon, Andreas Bender.
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