Another type of molecular design technique aims at generating configurationally diverse transition metal compounds. Different from conformer sampling where the covalent topology is maintained while changing the 3D shape of structures by rotating one or more bonds, the configurational exploration in transition metal domain attempts to attach configurationally new ligands to the metal center in order to design structurally diverse TMCs for the high-throughput screening of identification of complexes with desirable properties. This configuration-based design is equally as important as conformer sampling because the availability of experimental TMCs is quite limited, with only 242,829 mononuclear TMCs reported in the CSD. The relative scarcity of TMCs reveals the enormous potential for the in silico design of new complexes which can guide experimental synthesis. In addition, the configurationally diverse complexes are a necessity for conformer sampling as conformation generation is based on a complete complex structure.