A virtual library of small molecules mimicking dipeptides

Virtual combinatorial libraries are prevalent in drug discovery due to improvements in the prediction of synthetic reactions that can actually be performed. This has gone hand in hand with the development of virtual screening capabilities to effectively screen the large chemical spaces spanned by exhaustive enumeration of reaction products. In this study, we generated a small-molecule dipeptide mimic library to target proteins binding small peptides. The library was created based on the general idea of peptide synthesis, i.e. amino acid mimics were reacted in silico to form the dipeptide mimics. The data set contains of 400 sets of mimics for each of the 400 dipeptides that can be formed from the 20 proteinogenic amino acids.