For organophosphorous ligands of transition metal complexes, the minimum buried volume in a conformer ensemble was identified to determine the ligation state towards a metal centre as either mono-or bis-ligated and thus providing a threshold for catalytically active ligands . All of these examples demonstrate that not only the type of descriptor is important, but also the structure for which the descriptors are considered. This can either be ensured by expert-knowledge of pre-selecting relevant structures, for example based on a known mechanism, or by considering information from the entire conformer ensemble.