Cross-cloud cross-region large-scale virtual screening method and system and storage medium

A virtual screening, large-scale technology, applied in molecular design and other directions, can solve problems such as difficulty in implementation and inconvenience in promotion

Pending Publication Date: 2022-05-13
深圳北鲲云计算有限公司
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Problems solved by technology

[0004] The main purpose of the present invention is to provide a cross-cloud and cross-region large-scale virtual screening method, system and storage medium to solve the problem that the current large-scale virtual screening scheme on the cloud cannot perform cross-cloud and cross-region screening. Screening in a single region of a single cloud is difficult to implement and technical problems that are not easy to promote

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  • Cross-cloud cross-region large-scale virtual screening method and system and storage medium
  • Cross-cloud cross-region large-scale virtual screening method and system and storage medium

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Embodiment Construction

[0026] It should be understood that the specific embodiments described here are only used to explain the present invention, not to limit the present invention.

[0027] refer to figure 1 , figure 1 It is a schematic flowchart of the cross-cloud and cross-region large-scale virtual screening method of the present invention.

[0028] The present invention proposes a large-scale virtual screening method across clouds and regions, said method comprising the following steps:

[0029] S1, in the unified database, classify the preset large-scale small molecule libraries according to the preset rules, and label all the classified small molecule libraries in the unified database as unfinished calculations;

[0030] Wherein, as an embodiment, in the unified database, the preset large-scale small molecule libraries are classified according to preset rules, so that each classification does not exceed 10,000 small molecule libraries.

[0031] S2, starting several cloud computing servers...

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Abstract

The invention discloses a cross-cloud cross-region large-scale virtual screening method and system and a storage medium, large-scale small molecule libraries are classified in a unified database according to a certain rule, all cloud computing servers search for uncomputed categories from the unified database, and the categories are downloaded and marked as computing states at the same time; and the cloud computing server writes a screening and docking result into the local computing node in the screening and docking process. After calculation of one category is completed, the calculation server node repeats the above operations until all categories in the database are identified as calculation states. And each computing server writes the numbers of a plurality of micromolecules with the highest score back to a unified database after finishing screening of the downloaded category micromolecules. According to the scheme, the technical problems that according to an existing large-scale virtual screening scheme on the cloud, cross-cloud and cross-region screening cannot be achieved, screening can only be conducted in a single region of a single cloud, implementation is difficult, and popularization is not convenient are solved.

Description

technical field [0001] The invention relates to the technical field of drug research and development industry, in particular to a cross-cloud and cross-region large-scale virtual screening method, system and storage medium. Background technique [0002] At present, in the drug R&D industry, large-scale virtual screening (screened small molecule libraries are usually larger than tens of millions, reaching hundreds of millions or billions) is usually done on a single cloud (Alibaba Cloud / Tencent Cloud / Amazon Cloud) For a single region, first prepare the small molecule library, and then install the docking software (MOE / Autodock, etc.) on all servers performing virtual screening. These servers access a single molecular library through the intranet for docking screening. There are two main problems with this screening mechanism. One problem is that in a single cloud and a single region, there is no large-scale server resources (hundreds of thousands of cores) for fast docking sc...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50
CPCG16C20/50
Inventor 冯建新李青松
Owner 深圳北鲲云计算有限公司
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