Chemical space searching is a novel concept that goes way beyond mining traditional compound pools. A chemical space comprises a set of reactions and building blocks, based on which a vast space of virtual - yet accessible - compounds is defined. REAL Space is such a space. It covers 3.8 billion virtual products that are available on demand. We explored REAL Space with our unique similarity search technique and discovered novel BRD4 inhibitors. We demonstrate hereby prospectively that (a) chemical space searching is computationally very efficient, (b) the compounds of interest could be rapidly synthesized, (c) BRD4 affinity of novel chemotypes could be confiremd in the biological assay. In short we validated that chemical spaces searching works in practice and in the context of a challenging target.

Exploring chemical space to discover novel BRD4 inhibitors

2019 Fall National Meeting

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