Chemoinformatics and Computational Chemical Biology - Bajorath, Jürgen.; SpringerLink (Online service) (Totowa, NJ : Humana Press : Imprint: Humana, 2011)
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.
Keywords: Bioinformatics; Analytical chemistry; Bioinformatics; Analytical Chemistry