Handbook of Chemoinformatics Algorithms

Jean-Loup Faulon is a professor in the Department of Biology at the University of Evry in France.Andreas Bender is an assistant professor in the Leiden/Amsterdam Center for Drug Research (LACDR) at Leiden University in the Netherlands.

• Representing 2D Chemical Structures with Molecular Graphs. Algorithms to Store and Retrieve 2D Chemical Structures. 3D Molecular Representations. Molecular Descriptors. Ligand- and Structure-Based Virtual Screening. Predictive Quantitative Structure-Activity Relationships Modeling: Data Preparation and the General Modeling Workflow. Predictive Quantitative Structure-Activity Relationships Modeling: Development and Validation of QSAR Models. Structure Enumeration and Sampling. Computer-Aided Molecular Design: Inverse Design. Computer-Aided Molecular Design: De Novo Design. Reaction Network Generation. Open Source Chemoinformatics Software and Database Technologies. Sequence Alignment Algorithms: Applications to Glycans, Trees, and Tree-Like Structures. Machine Learning-Based Bioinformatics Algorithms: Application to Chemicals. Using Systems Biology Techniques to Determine Metabolic Fluxes and Metabolite Pool Sizes. Index.