Auxiliary prediction method for molecular modification of antibody protein

Abstract

The invention relates to an auxiliary prediction method for molecular modification of antibody protein, which comprises the following steps of: (1) scanning amino acid residuals on a mutual interaction interface of antibodies and antigens; (2) judging microenvironments of the amino acid residuals on the mutual interaction interface of the antibodies and the antigens; (3) determining a candidate reconstruction site, performing virtual mutation to obtain an antigen and mutant antibody complex system, and calculating binding free energy and the change of the binding free energy caused by mutations; and (4) selecting the amino acid residuals possibly having larger impact on affinity and specificity and used as the candidate reconstruction sites according to requirements based on a calculation result of the step (3), and giving a result so as to direct experiments. The method is skillful and unique in design, the statistical rules of the antigen molecular interaction interface are combined, the change of the antigen affinity caused by the mutated antibodies can be predicted qualitatively and quantitatively, the prediction accuracy is greatly improved, and the method is suitable for large-scale promotion and application.

Description

technical field [0001] The present invention relates to the technical field of antibody proteins, in particular to the technical field of molecular transformation of antibody proteins, and specifically refers to a molecular transformation-assisted prediction method of antibody proteins. Background technique [0002] Due to the characteristics of its molecular structure and function, monoclonal antibody molecules can achieve specific and high-affinity binding to specific antigens, so there is a huge demand in molecular immunity, laboratory testing, clinical diagnosis and tumor targeted therapy. [0003] Therefore, there is a huge market demand for antibody protein modification aimed at improving or reducing affinity. However, the transformation of antibody molecules is largely limited by experimental methods, and the randomness is relatively large. However, the application of computer-aided simulation prediction method can carry out theoretical simulation mutations on the co...

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Problems solved by technology

However, the careful consideration of this distribution feature has not been fully reflected in the existing ubiquitous computing models.