ABSTRACT
Unlike in the related area of bioinformatics, few books currently exist that document the techniques, tools, and algorithms of chemoinformatics. Bringing together worldwide experts in the field, the Handbook of Chemoinformatics Algorithms provides an overview of the most common chemoinformatics algorithms in a single source.After a historical persp
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.
