Chemoinformatics and Computational Chemical Biology

Book Overview

1. Some Trends in Chem(o)informatics Wendy A. Warr 2. Molecular Similarity Measures Gerald M. Maggiora and Veerabahu Shanmugasundaram 3. The Ups and Downs of Structure-Activity Landscapes Rajarshi Guha 4. Computational Analysis of Activity and Selectivity Cliffs Lisa Peltason and J?rgen Bajorath 5. Similarity Searching Using 2D Structural Fingerprints Peter Willett 6. Predicting the Performance of Fingerprint Similarity Searching Martin Vogt and J?rgen Bajorath 7. Bayesian Methods in Virtual Screening and Chemical Biology Andreas Bender 8. Reduced Graphs and Their Applications in Chemoinformatics Kristian Birchall and Valerie J. Gillet 9. Fragment Descriptors in Structure-Property Modeling and Virtual Screening Alexandre Varnek 10. The Scaffold Tree: An Efficient Navigation in the Scaffold Universe Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner 11. Pharmacophore-Based Virtual Screening Dragos Horvath 12. De novo Drug Design Markus Hartenfeller and Gisbert Schneider 13. Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations Diogo A.R.S. Latino and Jo?o Aires-de-Sousa 14. Informatics Approach to the Rational Design of siRNA Libraries Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng 15. Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the β2-adrenergic and Adenosine A2A Crystal Structures Andrew J. Tebben and Dora M. Schnur 16. Methods for Combinatorial and Parallel Library Design Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro 17. The Interweaving of Cheminformatics and HTS Anne K?mmel and Christian N. Parker 18. Computational Systems Chemical Biology Tudor I. Oprea, Elebeoba E. May, Andrei Leit?o, and Alexander Tropsha 19. Ligand-Based Approaches to In Silico Pharmacology David Vidal, Ricard Garcia-Serna, and Jordi Mestres 20. Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles Dagmar Stumpfe, Eugen Lounkine, and J?rgen Bajorath 21. Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds Anne Mai Wassermann, Hanna Geppert, and J?rgen Bajorath 22. What Do We Know?: Simple Statistical Techniques that Help Anthony Nicholls

• Format: Paperback
• Language: English
• ISBN: 1493957937
• ISBN13: 9781493957934
• Release Date: August 2016
• Publisher: Humana
• Length: 588 Pages
• Weight: 2.26 lbs.
• Dimensions: 1.2" x 7.0" x 10.0"