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    PREDICTION OF PEPTIDE CLEAVAGE IN POLYPEPTIDES THROUGH PHYSICS-BASED SIMULATIONS
    1.
    发明申请
    PREDICTION OF PEPTIDE CLEAVAGE IN POLYPEPTIDES THROUGH PHYSICS-BASED SIMULATIONS 有权

    公开(公告)号：US20230120018A1

    公开(公告)日：2023-04-20

    申请号：US18058110

    申请日：2022-11-22

    Applicant: Genentech, Inc.

    Inventor： Karthikan Rajagopal ,  Nisana Marie Andersen ,  Saeed Izadi ,  Robert Franklin Kelley, JR.

    IPC: G16B15/20 ,  G16B40/20 ,  G06N7/01

    Abstract: The present disclosure relates to polypeptide degradation, and in particular to techniques for predicting the likelihood that a peptide bond for a given polypeptide molecule is susceptible to a cleavage reaction. Particularly, aspects of the present disclosure are directed to generating a representation of a polypeptide, performing a molecular-dynamics simulation using the representation to obtain a set of polypeptide conformations, determining, for each polypeptide conformation, a spatial characteristic of an amino acid, estimating a nucleophilic attack distance of each polypeptide conformation based on the spatial characteristic, identifying a reactive conformation that is susceptible to a cleavage reaction based on the nucleophilic attack distance of each polypeptide conformation, determining a free energy of the spatial characteristic of the amino acid in the reactive conformation; and predicting a probability of the side chain of the amino acid being trapped in the reactive conformation based on the free energy.

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