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Cyclic peptide design method, complex structure generation method, device and electronic device

A complex and cyclic peptide technology, which is applied in the field of devices and electronic equipment, complex structure generation methods, and cyclic peptide design methods, can solve problems such as constrained conformational search space and limited range, so as to improve R&D efficiency and reliable selection , increasing the effect of diversity

Active Publication Date: 2022-07-12
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 cyclic peptide design will constrain the conformational search space; in addition, only Consider the conformations associated with 20 natural amino acids, limiting the range of amino acid sequences that can form cyclic peptides

Method used

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  • Cyclic peptide design method, complex structure generation method, device and electronic device
  • Cyclic peptide design method, complex structure generation method, device and electronic device
  • Cyclic peptide design method, complex structure generation method, device and electronic device

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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 implemented 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 will 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 present application relates to a method for designing a cyclic peptide, a method for generating a complex structure, a device and an electronic device. The design method includes: obtaining an initial complex structure including a hot spot residue and a target protein; adding amino acids along the N-terminus and / or C-terminus of the hot spot residue in the initial complex structure, and obtaining a structure whose length does not exceed a preset length threshold. Linear peptides, and perform conformation search of cyclic peptides according to the initial skeleton dihedral angle of the hot spot residues in the corresponding linear peptides, and screen to obtain candidate cyclic peptide conformations that meet the preset cyclic peptide conditions; optimization to obtain the corresponding optimized cyclic peptide conformation and the cyclic peptide sequence corresponding to the optimized cyclic peptide conformation; screen in the optimized cyclic peptide conformation to determine P near Target cyclic peptide sequences with a value greater than a preset threshold. The solution provided in the present application de novo designs a cyclic peptide molecule capable of targeted binding, increases the diversity of the cyclic peptide conformation and cyclic peptide sequence, and provides more reliable options for the druggability of the cyclic peptide.

Description

technical field [0001] The present application relates to the technical field of cyclic peptide design, and in particular, to a method for designing a cyclic peptide, a method for generating a complex structure, a device and an electronic device. 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 cyclic structure). Because chain polypeptides are so flexible that they can be twisted and flipped at will, making them too loose to work well as drugs. By introducing a cyclic structure, the researchers constrain the activity of the peptide, increase the stability of the peptide, make it show better pharmacological activity and stability, and make it possible for more peptides to be made into drugs. [0003] In the cyclic peptide design scheme in the related art, excessive reliance is placed on the hot spot residue ...

Claims

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Application Information

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Patent Type & Authority Patents(China)
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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