Cyclic peptide design method, compound structure generation method, device and electronic equipment

A technology for complexes and cyclic peptides, which is used in the analysis of two-dimensional or three-dimensional molecular structures, bioinformatics, instruments, etc., can solve problems such as limited range and constrained conformational search space, to achieve reliable selection and improve R&D efficiency , increasing the effect of diversity

Active Publication Date: 2022-04-12
北京晶泰科技有限公司
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Problems solved by technology

[0003] In the cyclic peptide design scheme in the related art, excessive reliance on the hot spot residue fragments in the secondary structure of the protein known to act on the target as the starting structure of the cycli

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  • Cyclic peptide design method, compound structure generation method, device and electronic equipment
  • Cyclic peptide design method, compound structure generation method, device and electronic equipment
  • Cyclic peptide design method, compound structure generation method, device and electronic equipment

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Embodiment Construction

[0042] Embodiments of the present application will be described in more detail below with reference to the accompanying drawings. Although embodiments of the present application are shown in the drawings, it should be understood that the present application may be embodied in various forms and should not be limited by the embodiments set forth herein. Rather, these embodiments are provided so that this application will be thorough and complete, and will fully convey the scope of this application to those skilled in the art.

[0043] The terminology used in this application is for the purpose of describing particular embodiments only, and is not intended to limit the application. As used in this application and the appended claims, the singular forms "a", "the", and "the" are intended to include the plural forms as well, unless the context clearly dictates otherwise. It should also be understood that the term "and / or" as used herein refers to and includes any and all possible ...

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Abstract

The invention relates to a cyclic peptide design method, a compound structure generation method and device and electronic equipment. The design method comprises the following steps: acquiring an initial compound structure containing hot spot residues and target protein; adding amino acid along the N end and/or C end of the hot residue of the initial compound structure to obtain a linear peptide of which the length does not exceed a preset length threshold value, carrying out cyclopeptide conformation search according to the initial skeleton dihedral angle of the hot residue in the corresponding linear peptide, and screening to obtain candidate cyclopeptide conformations meeting preset cyclopeptide conditions; respectively optimizing each candidate cyclic peptide conformation and sequence to obtain a corresponding optimized cyclic peptide conformation and a cyclic peptide sequence corresponding to the optimized cyclic peptide conformation; and screening in the optimized cyclopeptide conformation, and determining a target cyclopeptide sequence of which the Pnear value is greater than a preset threshold value. According to the scheme provided by the invention, the cyclopeptide molecules capable of realizing targeted binding are designed from the beginning, so that the diversity of cyclopeptide conformation and cyclopeptide sequences is increased, and more reliable choices are provided for druggability of the cyclopeptide.

Description

technical field [0001] The present application relates to the technical field of cyclic peptide design, in particular to a method for designing cyclic peptides, a method for generating complex structures, devices and electronic equipment. Background technique [0002] Polypeptides are compounds between small molecules and proteins. Polypeptides also have a variety of structures, including chain polypeptides, cyclic peptides (that is, polypeptides with a ring structure), and so on. Since the chain-like peptides are too flexible, twisting and flipping at will, they are too loose to be good medicines. By introducing a ring structure, R&D personnel restrict the activity of the polypeptide, increase the stability of the polypeptide, make it exhibit better pharmacological activity and stability, and make it possible to make more polypeptides into drugs. [0003] In the cyclic peptide design scheme in the related art, excessive reliance on the hot spot residue fragments in the sec...

Claims

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Application Information

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IPC IPC(8): G16B15/00G16B35/00
CPCG16B15/00G16B35/00
Inventor 王天元吴炜坤
Owner 北京晶泰科技有限公司
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