Summary:
A computational drug design project was performed for the inhibition of PB1A5, which is an epigenetic target. A library of small molecules was created, which was screened against the protein of interest with biophysical techniques (DSF, STD-NMR). Co-crystallization of a small molecule with the protein was attempted and afterwards molecular dynamics studies were performed in order to create a model for the binding mode of the small molecule. Last but not least, a library of analogues of the hit compound was screened against the protein in order to find a possible inhibitor with greater affinity for PB1A5.
