公开(公告)号：US20220208309A1

公开(公告)日：2022-06-30

申请号：US17587760

申请日：2022-01-28

Applicant: Genentech, Inc.

Inventor： Saeed Izadi ,  Flaviyan Jerome Irudayanathan

IPC: G16C10/00 ,  G16C20/10 ,  G16B15/30

Abstract: The present disclosure relates to polypeptide therapeutics, and in particular to techniques for predicting side-chain degradation in polymers through physics based simulations. Particularly, aspects of the present disclosure are directed to generating a representation of a polymer having one or more side chains, performing a molecular-dynamics simulation using the representation to obtain a set of polymer conformations, determining, for each polymer conformation, one or more spatial characteristics of the polymer while in the polymer conformation, identifying, based on the one or more spatial characteristics, an incomplete subset of the set of polymer conformations estimated to undergo one or more reactions of a particular type, and estimating, based on a size of the incomplete subset, a probability of a reaction in which the polymer is a reactant and a particular other molecule is a product.