TitleHandbook of chemoinformatics algorithms [electronic resource] / editors, Jean-Loup Faulon, Andreas Bender
Imprint Boca Raton, FL. : Chapman & Hall/CRC, 2010
Connect tohttp://marc.crcnetbase.com/isbn/9781420082999
Descript xii, 440 p. : ill

CONTENT

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 Jแeorg 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 --


Cheminformatics -- Handbooks manuals etc Algorithms Graph theory Electronic books.