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Chemical probes are potent and selective small-molecule modulators of cellular functions that allow interrogation of the function of the protein with which they interact. Just like in drug discovery, the holy grail of computational chemical probe discovery is the accurate prediction of how chemical probes interact with their protein targets and also the prediction of their binding affinities. Recent advances in these directions, in particular molecular docking and scoring, but also machine learning, pharmacophore modelling, virtual screening and exploration of the enormous virtual chemical space, de novo design, databases and future directions in chemical probe development, are presented in this chapter.

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