A High‐Throughput Methodology for Screening Solution‐Based Chelating Agents for Efficient Palladium Removal

Abstract A simple and efficient screening methodology for scavenger reagent identification was carried out to overcome the high levels of residual palladium present in the Axitinib process. The purification strategy relied on crystallization of the desired product from the crude reaction mixture leaving the residual palladium in the mother liquor by using Pd‐chelating agents. Theoretical models based on naïve Bayesian classifier were also performed to support the screening team. Using the best model, a virtual screening of commercially available compounds was conducted and new theoretical hits were generated. Some of these theoretical ligands were then tested experimentally, confirming the validity of our model.