A HIERARCHICAL COMPUTER AUTOMATED STRUCTURE EVALUATION PROGRAM .1.

A new algorithm is presented to analyze the structural features relevant to the biological activity of a set of molecules. The program called MULTICASE can, as its predecessor CASE (Computed Automated Structure Evaluator), automatically identify molecular sub-structures that have a high probability of being relevant or responsible for the observed biological activity of a learning set comprised of a mix of active and inactive molecules of diverse composition. New, untested molecules can then be submitted to the program, and an expert prediction of the potential activity of the new molecule is obtained. MULTICASE differs from CASE in a great many ways, but the major algorithmic difference is the use of Hierarchy in the selection of descriptors, leading to the concept of Biophores and Modulators.