FUJIFILM Corporation has developed the world’s first AI and simulation technology (AI-AAM) capable of automatically searching and designing new drug candidates from the structural formula of a known biologically active compound.
‘AI-AAM’ works by evaluating the binding affinity of a known active compound based on an analysis of the interactions between the compound and a set of amino acids, which are the building blocks of proteins. Furthermore, it can suggest new drug candidates with similar binding affinities to the target protein, but with different drug scaffolds, by searching compound libraries and designing as-yet unsynthesized compounds without protein structures in place. By avoiding the costly and time-consuming process of protein structure determination, ‘AI-AAM’ new technology can significantly speed up and increase the success rate of new drug development.
The newly developed ‘AI-AAM’ is an AI technology based on a technique called “amino-acid mapping (AAM) descriptors”, which quantifies the binding energies of 20 amino acids to each compound to evaluate the binding affinity of the compound to its target protein. Using the information collected from the ‘AAM descriptors’, ‘AI-AAM’ is capable of automatically searching for drug candidates from chemical libraries and also designing new drug candidates with different and stable scaffolds.
In comparison to existing AI systems which find it difficult to avoid computing synthetically unstable or unrealistic compounds, ‘AI-AAM’ can accomplish the computation of stable compounds. Moreover, unlike common AI technology, which collects information from massive amounts of experimental data, ‘AI-AAM’ does not require a large amount of the specific information for each disease. It is a versatile technique for drug discovery and only requires the structural formula of a known active compound to target a protein of interest. As a result, ‘AI-AAM’ is capable of efficient searching and designing of drug candidate compounds and is expected to increase the success rate for new drugs to enhance drug discovery and development.