Chemoinformatics and Computational Chemical Biology

1. Some Trends in Chem(o)informaticsWendy A. Warr2. Molecular Similarity MeasuresGerald M. Maggiora and Veerabahu Shanmugasundaram3. The Ups and Downs of Structure-Activity LandscapesRajarshi Guha4. Computational Analysis of Activity and Selectivity CliffsLisa Peltason and Jürgen Bajorath5. Similarity Searching Using 2D Structural FingerprintsPeter Willett6. Predicting the Performance of Fingerprint Similarity SearchingMartin Vogt and Jürgen Bajorath7. Bayesian Methods in Virtual Screening and Chemical BiologyAndreas Bender8. Reduced Graphs and Their Applications in ChemoinformaticsKristian Birchall and Valerie J. Gillet9. Fragment Descriptors in Structure-Property Modeling and Virtual ScreeningAlexandre Varnek10. The Scaffold Tree: An Efficient Navigation in the Scaffold UniversePeter Ertl, Ansgar Schuffenhauer, and Steffen Renner11. Pharmacophore-Based Virtual ScreeningDragos Horvath12. De novo Drug DesignMarkus Hartenfeller and Gisbert Schneider13. Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic TransformationsDiogo A.R.S. Latino and João Aires-de-Sousa14. Informatics Approach to the Rational Design of siRNA LibrariesJerry O. Ebalunode, Charles Jagun, and Weifan Zheng15. Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the beta2-adrenergic and Adenosine A2A Crystal StructuresAndrew J. Tebben and Dora M. Schnur16. Methods for Combinatorial and Parallel Library DesignDora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro17. The Interweaving of Cheminformatics and HTSAnne Kümmel and Christian N. Parker18. Computational Systems Chemical BiologyTudor I. Oprea, Elebeoba E. May, Andrei Leitão, and Alexander Tropsha19. Ligand-Based Approaches to In Silico PharmacologyDavid Vidal, Ricard Garcia-Serna, and Jordi Mestres20. Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity ProfilesDagmar Stumpfe, Eugen Lounkine, and Jürgen Bajorath21. Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective CompoundsAnne Mai Wassermann, Hanna Geppert, and Jürgen Bajorath22. What Do We Know?: Simple Statistical Techniques that HelpAnthony Nicholls