WORKFLOW FOR GENERATING COMPOUNDS WITH BIOLOGICAL ACTIVITY AGAINST A SPECIFIC BIOLOGICAL TARGET

Abstract: a computer-implemented method can include: receiving input of a biological target; receiving a generative model (e.g., tensorial reinforcement learning (gentrl) model or other model) trained with reference compounds, wherein the reference compounds include: general compounds, compounds that modulate the biological target, and compounds that modulate biomolecules other than the biological target; generating structures of generated compounds with the generative model; prioritizing structures of generated compounds based on at least one criteria; processing prioritized chemical structures of the generated compounds through a sammon mapping protocol to obtain hit structures; and providing chemical structures of the hit structures. one or more non-transitory computer readable media are provided that store instructions that in response to being executed by one or more processors, cause a computer system to perform operations, the operations comprising performing the computer methods described herein for providing chemical structure of hit structures generated by the generative model.

Inventor(s): Aleksandrs Zavoronkovs, Yan Ivanenkov, Daniil Polykovskiy, Aleksandr Aliper

CPC Classification: G16C20/50 (Molecular design, e.g. of drugs)

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