Handbook of chemoinformatics algorithms /

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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.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Faulon, Jean-Loup, Bender, Andreas, 1976-
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Boca Raton, FL : Chapman & Hall/CRC, ©2010.
Colección:Chapman and Hall/CRC mathematical & computational biology series.
Temas:
Cheminformatics > Handbooks, manuals, etc.
Algorithms.
Graph theory.
Computer algorithms.
Chemistry.
Chemistry
Informatics
Algorithms
Chimio-informatique > Guides, manuels, etc.
Algorithmes.
Chimie.
algorithms.
chemistry.
SCIENCE > Chemistry > Clinical.
Computer algorithms
Cheminformatics
Graph theory
handbooks.
Handbooks and manuals
Handbooks and manuals.
Guides et manuels.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 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.

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