The MultiCASE platform traces its origins back to 1984 with the pioneering research of Dr. Gilles Klopman and his colleagues at Case Western Reserve University. Dr. Klopman’s work was primarily focused on studying chemical reactivity and how artificial intelligence could be applied to correlate biological data. The work of him and his colleagues demonstrated that quantitative structure-activity relationships (QSARs) can be identified using automated, data-driven computational methods without manually selecting descriptors. His article Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules published in the Journal of American Chemical Society laid the foundation for what would become a transformative tool in understanding the relationships between chemical structures and their biological activities.
That same year, Dr. Klopman debuted his first commercial software CASE, standing for Computer Automated Structure Evaluation and as an homage to his research performed at Case Western Reserve University. CASE was designed to study the relationship between structure and biological activity of organic molecules.
Continuing to improve upon his algorithm, Dr. Klopman released MCASE in 1992. 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.
Expanding on this success, META, an expert system, was developed in 1994 to predict potential enzymatic attack sites and the resulting chemicals formed by metabolic transformations. This system relied on dictionaries of transformation operators, created by experts to represent known metabolic pathways.
Recognizing the potential of the flexible Windows environment and the growing accessibility of personal computers, the MCASE and META techniques were implemented into new programs: MC4PC and META PC. These programs brought the power of MultiCASE technology to a broader user base, facilitating more extensive research and application.
In the present day, MC4PC has been succeeded by CASE Ultra, an advanced software solution that uses fragment-based expert and statistical models to predict toxicological endpoints. META PC has also been converted into META Ultra, a sophisticated (Q)SAR system to predict xenobiotic metabolites and their toxicological properties. The latest addition to the MultiCASE suite is QSAR Flex, one program with multiple in silico tools for approaching complex risk assessments using a weight-of-evidence approach.
For licensing inquiries or questions about our software suite, please email us at [email protected]. We also have research publications and previously recorded webinars available on our website for viewing.