Handbook of Chemoinformatics Algorithms

ISBN: 9781420082920 出版年：2010 页码：454 Faulon, Jean-Loup Bender, Andreas CRC Press

Representing 2D Chemical Structures with Molecular Graphs, Ovidiu Ivanciuc Algorithms to Store and Retrieve 2D Chemical Structures, Milind Misra and Jean-Loup Faulon 3D Molecular Representations, Egon L. Willighagen Molecular Descriptors, Nikolas Fechner, Georg Hinselmann, and Jorg Kurt Wegner Ligand- and Structure-Based Virtual Screening, Robert D. Clark and Diana C. Roe Predictive Quantitative Structure-Activity Relationships Modeling: Data Preparation and the General Modeling Workflow, Alexander Tropsha and Alexander Golbraikh Predictive Quantitative Structure-Activity Relationships Modeling: Development and Validation of QSAR Models, Alexander Tropsha and Alexander Golbraikh Structure Enumeration and Sampling, Markus Meringer Computer-Aided Molecular Design: Inverse Design, Donald P. Visco, Jr. Computer-Aided Molecular Design: De Novo Design, Diana C. Roe Reaction Network Generation, Jean-Loup Faulon and Pablo Carbonell Open Source Chemoinformatics Software and Database Technologies, Rajarshi Guha Sequence Alignment Algorithms: Applications to Glycans, Trees, and Tree-Like Structures, Tatsuya Akutsu Machine Learning-Based Bioinformatics Algorithms: Application to Chemicals, Shawn Martin Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes, Fangping Mu, Amy L. Bauer, James R. Faeder, and William S. Hlavacek Index