Chemoinformatics and Computational Chemical Biology

Some Trends in Chem(o)informatics.- Molecular Similarity Measures.- The Ups and Downs of Structure-Activity Landscapes.- Computational Analysis of Activity and Selectivity Cliffs.- Similarity Searching Using 2D Structural Fingerprints.- Predicting the Performance of Fingerprint Similarity Searching.- Bayesian Methods in Virtual Screening and Chemical Biology.- Reduced Graphs and Their Applications in Chemoinformatics.- Fragment Descriptors in Structure-Property Modeling and Virtual Screening.- The Scaffold Tree: An Efficient Navigation in the Scaffold Universe.- Pharmacophore-Based Virtual Screening.- De novo Drug Design.- Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations.- Informatics Approach to the Rational Design of siRNA Libraries.- Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the β2-adrenergic and Adenosine A2A Crystal Structures.- Methods for Combinatorial and Parallel Library Design.- The Interweaving of Cheminformatics and HTS.- Computational Systems Chemical Biology.- Ligand-Based Approaches to In Silico Pharmacology.- Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles.- Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds.- What Do We Know?: Simple Statistical Techniques that Help.