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Creating 2 Billion virtual compounds - new paper with the Harran group

Together with the Harran group (UCLA) we worked on a computational workflow to create a gigalibrary of composite peptidic macrocycles which is out now in PNAS.

This workflow features CPMG the "Composite Peptide Macrocycle Generator" (Code available on GitHub) and ConfBuster++, an RDKit implementation of ConfBuster (Code on GitHub).


UCLA Department of Chemistry & Biochemistry press release

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