Chemoinformatics in Drug Discovery

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Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. From the contents: * Chemoinformatics in Lead Discovery * Molecular Complexity and Screening Set Design * Algorithmic Engines in Virtual Screening * Pharmacophore-Based Virtual Screening * Enhancing Hit Quality and Diversity * Molecular Diversity in Lead Discovery * In Silico Lead Optimization * Using Databases and Libraries * Combinational Libraries Based on Privileged Substructures * Strategies for Directed Compound Acquisition * Predictive QSAR Models in Database Mining * Drug Discovery in Academia - a Case Study With the user rather than the developer of chemoinformatics software in mind, the successful application of computational tools for commonly encountered tasks is described in detail, and numerous real life examples are given. An invaluable resource for drug developers and medicinal chemists in academia and industry.