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Protein Kinase Inhibitor Prediction Method, Model Construction Method and Device

A protein kinase and predictive model technology, applied in the field of protein kinase, can solve problems such as adverse reactions, achieve the effect of saving experimental process, improving research and development efficiency, and saving research and development costs and time

Active Publication Date: 2022-05-17
北京晶泰科技有限公司
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0003] However, there are still many "off-target" protein kinases and related diseases that require further study
For example, many kinase inhibitor drugs are promiscuous due to protection of the ATP (adenosine triphosphate) binding site in the protein kinase group, i.e. since the ATP binding site is conserved, many inhibitors targeting the ATP binding site While the drug has an inhibitory effect on a specific targeted kinase, it also inhibits other non-targeted kinases, resulting in adverse reactions after treatment with inhibitor drugs

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  • Protein Kinase Inhibitor Prediction Method, Model Construction Method and Device
  • Protein Kinase Inhibitor Prediction Method, Model Construction Method and Device
  • Protein Kinase Inhibitor Prediction Method, Model Construction Method and Device

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Embodiment Construction

[0073] 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.

[0074] 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 present application relates to a protein kinase inhibitor prediction method, a model construction method and a device thereof. The prediction method includes: inputting target molecules into a prediction model, and respectively outputting the inhibition probability values ​​of the target molecules corresponding to a plurality of target kinases selected in the prediction model; The inhibition result of the target kinase is obtained through training; the credibility of the inhibition probability value is determined according to a preset type of application domain. The solution provided by this application can help to batch screen out small molecules that may have an inhibitory effect on target kinases as candidate inhibitors, improve the credibility of the prediction results, and improve the prediction efficiency.

Description

technical field [0001] The present application relates to the technical field of protein kinases, in particular to a protein kinase inhibitor prediction method, a model construction method and a device thereof. Background technique [0002] The protein kinase family is one of the largest enzyme families. Human kinases consist of more than 500 protein kinases, accounting for approximately 1.7% of the human genome. Dysregulation of protein kinases plays an important role in many human diseases, including cancer, inflammatory diseases, central nervous system diseases, cardiovascular diseases and complications of diabetes. Only about 80 protein kinases are currently successfully targeted by a few drugs, and many kinase inhibitor drugs are used in oncology against the same targets. [0003] However, there are still many "off-target" protein kinases and related diseases that need further study. For example, many kinase inhibitor drugs are promiscuous due to protection of the AT...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/30
CPCG16C20/30
Inventor 石方骏李远鹏张博文王纵虎
Owner 北京晶泰科技有限公司