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).