Towards Chemical Applications of Dempster-Shafer-Type Approach: Case of Variant Ligands

In many practical situations, molecules can be obtained from a "template" molecule like benzene by replacing some of its hydrogen atoms with ligands (other atoms or atom groups). There can be many possible replacements of this type. To avoid time-consuming testing of all possible replacements, it is desirable to test some of the replacements and then extrapolate to others -- so that only the promising molecules, for which the extrapolated values are desirable, will have to be synthesized and tested.