Titlebook: Systems Chemical Biology; Methods and Protocol Slava Ziegler,Herbert Waldmann Book 2019 Springer Science+Business Media, LLC, part of Sprin

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Computational Analyses Connect Small-Molecule Sensitivity to Cellular Features Using Large Panels oh hundreds of small molecules, with cell viability measured as a readout of compound sensitivity. We performed these studies using cancer cell lines previously annotated with cellular, genomic, and basal gene-expression features. By combining small-molecule sensitivity data with these other datasets

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Web-Based Tools for Polypharmacology Prediction,derstanding the polypharmacology of potential drug molecules is crucial to improve their efficacy and safety, and to discover the new therapeutic potentials of existing drugs. Over the past decade, several computational methods have been developed to study the polypharmacology of small molecules, ma

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In Silico Target Prediction for Small Molecules,and helps to better characterize those already employed. One means of accomplishing this is through the deployment of in silico methodologies, harnessing computational analytical and predictive power to produce educated hypotheses for experimental verification. Here, we provide an overview of the cu

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Quantitative, Real-Time Measurements of Intracellular Target Engagement Using Energy Transfer,le of quantifying affinity and residence time in the presence of the intracellular factors that may impact target engagement. Bioluminescence resonance energy transfer (BRET) offers a solution for intracellular target engagement when quantitative metrics or kinetic analyses are required.

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Exome Sequencing of Drug-Resistant Clones for Target Identification,cer cell line HCT-116 followed by whole-exome sequencing to identify recurrent mutations associated with compound resistance. Together with downstream in vitro and in vivo validation experiments, this strategy enables rapid target discovery for cytotoxic compounds.

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Web-Based Tools for Polypharmacology Prediction,ny of which are available as Web services. In this chapter, we review some of these Web tools focusing on ligand based approaches. We highlight in particular our recently developed polypharmacology browser (PPB) and its application for finding the side targets of a new inhibitor of the TRPV6 calcium channel.