The MultiCASE platform originated from research and numerous publications by Dr. Gilles Klopman and his colleagues, which began in 1984. Their work demonstrated that quantitative structure-activity relationships can be identified using automated, data-driven computational methods without manually selecting descriptors.

https://doi.org/10.1021/ja00336a004

The new MCASE algorithm analyzed the structural features relevant to the biological activity of molecules, building on the capabilities of its predecessor, CASE. The key advancement in MCASE was the hierarchical selection of descriptors, introducing the concepts of Biophores and Modulators for more accurate predictions of new molecules' potential activities.

In order to take advantage of the flexible Windows environment and the availability of personal computers, the MCASE and META techniques were implemented into new programs called MC4PC and META PC.

Replacing META PC, we introduced META Ultra, a (Q)SAR system designed to predict xenobiotic metabolites and their toxicological properties.