Artificial neural network classification of two-dimensional infrared spectroscopy to facilitate high-throughput screening of allosteric effectors

Allosteric effectors of enzymes offer many advantages over their orthosteric counterparts, such as increased specificity and selectivity. However, orthosteric pharmaceuticals significantly outnumber allosteric pharmaceuticals when considering FDA approved drugs. One reason for this is the relative ease of screening for potential orthosteric effectors, where all that is required is a binding study. In contrast, potential allosteric effectors must be subject to not only a binding study, but also an assay for altered activity. This significantly increases the time, effort, and resources required to identify potential allosteric effectors.