Optimal heck cross-coupling catalysis: A pseudo-pharmaceutical approach

The problem of predicting the activity of ligands and solvents in homogeneous catalysis is addressed. A systematic selection method for ligands and solvents is presented, using a combination of stereoelectronic and electrotopological descriptors to describe the ligands and solvents in a set of 500 Heck reactions. Libraries of 'virtual ligands' and 'virtual solvents' are projected on the reaction space, and their reactivity is then predicted using multivariate models. The applications of this approach to combinatorial catalysis and reducing the amount of 'garbage data' are discussed.