DEARGEN -Model MolEQ -Novel Compounds Technology
MolEQ designs novel compounds by optimizing multiple properties such as efficacy and toxicity of a lead compound.
Early research into the metabolic properties of candidates in the process of drug development is becoming a key strategy to reduce the cost and time of drug development. MolEQ designs novel drug candidates by optimizing ADMET (absorption, distribution, metabolism, excretion, toxicity) of compounds to the desired disease target.
MolEQ technology has a feature that multiple properties of a substance can be optimized by giving a weight differently according to the molecular design goals, based on affinity numerical information from the DearDTI. The optimized features are shown as efficacy, toxicity, Synthetic Accessibility (SA), and Quantitative Estimate of Drug-likeness (QED), etc. Other models typically proceed with optimization by learning only the properties of one substance such as QED.
As a result, MolEQ has optimized several properties of the compound at once, so it has an advantage that the results can be directly applied to a drug development research.