Chemoinformatics and computational chemical biology
By: edited by Jürgen Bajorath
Series: Springer protocols; Methods in molecular biology -- 672; Methods in molecular biology (Clifton, N.J.) -- v. 672.; Springer protocols
Publisher: Humana Press
Published: 2011
Place of publication: New York, NY
Language: eng
Number of pages: 588
ISBN-13: 9781607618386
Subjects: Combinatorial Chemistry Techniques; Methods; Computational Biology; Biochemistry; Cheminformatics; Laboratory Manuals; Pharmaceutical Chemistry
Notes: Includes bibliographical references and index.
Table of contents: title: Some trends in chem(o)informatics / Wendy A. Warr; title: Molecular similarity measures / Gerald M. Maggiora and Veerabahu Shanmugasundaram; title: The ups and downs of structure-activity landscapes / Rajarshi Guha; title: Computational analysis of activity and selectivity cliffs / Lisa Peltason and Jürgen Bajorath; title: Similarity searching using 2D structural fingerprints / Peter Willett; title: Predicting the performance of fingerprint similarity searching / Martin Vogt and Jürgen Bajorath; title: Bayesian methods in virtual screening and chemical biology / Andreas Bender; title: Reduced graphs and their applications in chemoinformatics / Kristian Birchall and Valerie J. Gillet; title: Fragment descriptors in structure-property modeling and virtual screening / Alexandre Varnek; title: The scaffold tree : an efficient navigation in the scaffold universe / Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner; title: Pharmacophore-based virtual screening / Dragos Horvath; title: De novo drug design / Markus Hartenfeller and Gisbert Schneider; title: Classification of chemical reactions and chemoinformatics processing of enzymatic transformations / Diogo A.R.S. Latino and João Aires-de-Sousa; title: Informatics approach to the rational design of siRNA libraries / Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng; title: Beyond rhodopsin : G protein-coupled receptor structure and modeling incorporating the [beta]2-adrenergic and adenosine A₂a crystal structures / Andrew J. Tebben and Dora M. Schnur; title: Methods for combinatorial and parallel library design / Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro; title: The interweaving of cheminformatics and HTS / Anne Kümmel and Christian N. Parker; title: Computational systems chemical biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leitão, and Alexander Tropsha; title: Ligand-based approaches to in silico pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres; title: Molecular test systems for cmputational selectivity studies and systematic analysis of compound selectivity profiles / Dagmar Stumpfe, Eugen Lounkine, and Jürgen Bajorath; title: Application of support vector machine-based ranking strategies to search for target-selective compounds / Anne Mai Wassermann, Hanna Geppert, and Jürgen Bajorath; title: What do we know? : simple statistical techniques that help / Anthony Nicholls.