How to Find the Best Homogeneous Catalyst

We present in this communication an alternative concept for optimising homogeneous catalysts. With this method, one extracts and screens virtual catalyst libraries, indicating regions in the catalyst space where good catalysts are likely to be found. This automated screening is done in two stages: A ‘rough screening’ using 2D descriptors, followed by a ‘fine screening’ using 3D descriptors. The model is demonstrated for a set of Pd-catalysed Heck reactions using bidentate ligands.