Auxiliary prediction method for molecular modification of antibody protein

A technology of molecular transformation and prediction method, which is applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problem that the detailed consideration of distribution characteristics is not fully reflected, and is suitable for large-scale promotion and application, and the design is ingenious Unique, calculated effects

Inactive Publication Date: 2011-10-19
SHANGHAI CENT FOR BIOINFORMATION TECH
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Problems solved by technology

However, the careful consideration of this distribution feature has

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Embodiment Construction

[0033] In order to understand the technical content of the present invention more clearly, the present invention will be described in detail below.

[0034] (1) Immune system pretreatment

[0035] It starts with an antigen-antibody complex system. Add missing hydrogen atoms to the complex system according to the standard bond length and bond angle parameters of the force field. A simple energy optimization of the entire complex system can preliminarily eliminate the spatial structure conflicts in the crystal structure of the complex system.

[0036] Energy optimization is a commonly used molecular system processing method in molecular simulation calculations. Many classic literatures have been published in this research direction (Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus M. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J. Compt. Chem. 1983, 4: 187-217; Li, Z., Scheraga, H.A. Monte Carlo-mini...

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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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Application Information

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IPC IPC(8): G06F19/16
Inventor 曹志伟吴迪李亦学
Owner SHANGHAI CENT FOR BIOINFORMATION TECH
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