WO2023123022A1 - Procédé et appareil d'acquisition de propriétés moléculaires et support de stockage - Google Patents

Procédé et appareil d'acquisition de propriétés moléculaires et support de stockage Download PDF

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Publication number
WO2023123022A1
WO2023123022A1 PCT/CN2021/142380 CN2021142380W WO2023123022A1 WO 2023123022 A1 WO2023123022 A1 WO 2023123022A1 CN 2021142380 W CN2021142380 W CN 2021142380W WO 2023123022 A1 WO2023123022 A1 WO 2023123022A1
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service request
function
calculation
target molecule
molecule
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PCT/CN2021/142380
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English (en)
Chinese (zh)
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蒋瑞
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深圳晶泰科技有限公司
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Priority to PCT/CN2021/142380 priority Critical patent/WO2023123022A1/fr
Publication of WO2023123022A1 publication Critical patent/WO2023123022A1/fr

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    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures

Definitions

  • the present application relates to the field of computer-aided pharmacy, in particular to a method, device and storage medium for obtaining molecular properties.
  • the methods for predicting molecular properties mainly include using commercial software or accessing public or private traditional network services that provide property calculations.
  • commercial software licenses are expensive, and general users are usually unable to intervene in development work.
  • Packaged software packages often cannot meet user customization needs, and traditional network services need to be deployed on actual servers, which will bring resources Waste and poor scalability flaws.
  • the present application provides a method, device and storage medium for obtaining molecular properties.
  • the technical solution can reduce various costs of obtaining molecular properties and enhance the scalability of the system.
  • the first aspect of the present application provides a method for obtaining molecular properties, including:
  • an entry function to receive a service request from a client, and trigger a calculation function according to the service request; wherein the service request includes at least one target molecule to be calculated;
  • calculation function to perform a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result, the calculation result including the property of each target molecule;
  • the calculation result is returned to the client by using an exit function.
  • the second aspect of the present application provides a device for obtaining molecular properties, including:
  • a receiving module configured to use an entry function to receive a service request from a client, and trigger a calculation function according to the service request; wherein the service request includes at least one target molecule to be calculated;
  • An execution module configured to use the calculation function to perform a preset operation to perform property calculation on the at least one target molecule to obtain a calculation result, the calculation result including the property of each target molecule;
  • the return module returns the calculation result to the client by using an exit function.
  • the third aspect of the present application provides an electronic device, including:
  • a memory on which executable codes are stored, which, when executed by the processor, cause the processor to perform the method as described above.
  • a fourth aspect of the present application provides a storage medium, on which executable code is stored, and when the executable code is executed by a processor of an electronic device, the processor is made to execute the above-mentioned method.
  • the entry function and the calculation function are functions deployed without a server, the calculation result of the properties of the target molecule is finally obtained by triggering the entry function and the calculation function.
  • calculation functions can usually be deployed in mirror images, which means that the release process of corresponding software can be simplified and the time for calculating target molecules can be shortened. The time spent in nature.
  • Figure 1 is a schematic diagram of the application scenario of the method for obtaining molecular properties shown in the embodiment of the present application;
  • Figure 2 is a schematic flow diagram of a method for obtaining molecular properties shown in an embodiment of the present application
  • FIG. 3 is a schematic structural diagram of a device for obtaining molecular properties shown in an embodiment of the present application
  • Fig. 4 is a schematic structural diagram of an electronic device shown in an embodiment of the present application.
  • first, second, third and so on may be used in this application to describe various information, such information should not be limited to these terms. These terms are only used to distinguish information of the same type from one another.
  • first information may also be called second information, and similarly, second information may also be called first information.
  • second information may also be called first information.
  • a feature defined as “first” and “second” may explicitly or implicitly include one or more of these features.
  • “plurality” means two or more, unless otherwise specifically defined.
  • the embodiment of the present application provides a method for obtaining molecular properties, which can reduce various costs of obtaining molecular properties and enhance the scalability of the system.
  • FIG. 1 it is a schematic diagram of an application scenario of the method for obtaining molecular properties shown in the embodiment of the present application.
  • This application scenario is based on a serverless (Serverless) architecture, and its basic features are Function as a Service (FaaS) and event-driven. Functions such as function development, testing, and online deployment are realized on the Internet.
  • Event-driven means that the functions in the serverless architecture are executed by event-driven, and the event is released by the event source, which is essentially a business request for the completion of the corresponding business.
  • API Gateway one of the main functions of API Gateway (API Gateway) is to provide a central interface to clients using microservices. Central interface means that these interfaces have a unified address.
  • the client when the client needs to call any microservice in the backend, it only needs to send a service request to the central interface with a unified address.
  • the API gateway triggers the corresponding cloud function on the backend according to the service request. After the cloud function is executed, the API gateway returns the execution result of the cloud function to the client through the central interface.
  • FIG. 2 it is a schematic flowchart of a method for obtaining molecular properties shown in the embodiment of the present application.
  • the method mainly includes steps S201 to S203, and the details are as follows:
  • Step S201 Use an entry function to receive a service request from a client, and trigger a calculation function according to the service request, wherein the service request includes at least one target molecule to be calculated.
  • the service request of the client is a service request sent by the user to the API gateway through the client, and the service request indicates the service requested by the user to be completed.
  • the API gateway can provide the client with a central interface.
  • the API gateway can provide the client with an entry cloud function. Therefore, the service request sent by the client to the API gateway is essentially It is a service request sent to the portal cloud function, and the portal function receives this service request from the client.
  • the entry function can be a serverless function deployed in a lightweight manner. Therefore, in addition to having all the attributes of a serverless function, it also means that the entry function has minimal impact on resources such as third-party libraries and components. rely.
  • the service request sent by the user through the client should contain at least one target molecule, and the ID of the service request and the nature of the molecule to be calculated are optional, that is, the user can fill in the ID of the service request and/or the molecule to be calculated when operating.
  • the sent service request also includes the ID and/or molecule of the service request to be calculated; the user may not fill in the ID and/or molecule of the service request when operating The property to be calculated.
  • the service request sent only contains the ID of at least one target molecule, and does not contain the ID of the service request and/or the property to be calculated of the molecule. In this case, the ID of the service request and the property to be calculated of the molecule can be generated by the entry function.
  • the calculation function is a serverless function (Serverless Function) deployed with a container image or code archive, which means that the specific algorithm of the calculation function is not affected by the deployment environment or has a high tolerance to the deployment environment.
  • Serverless functions mean that billing by volume, On-demand scalability to save idle time costs and ensure availability during busy periods.
  • the specific function of the calculation function will be based on different requirements or algorithms, the actual code executed and the resources such as the third-party library and components depended on are different, and the sequential triggering of the entry function and the calculation function means that the entry
  • the triggering of functions and calculation functions has a strict order, that is, the entry function is triggered first, and then the calculation function is triggered.
  • the service request from the client, the trigger calculation function may be: use the entry function to generate and save the corresponding relationship for the service request; issue the request calculation event through the entry function, and trigger the calculation function, wherein the request calculation event carries There is an ID of the service request, and the corresponding relationship includes the ID of the service request, the mapping between at least one target molecule and the property to be calculated of the molecule.
  • the ID of the service request, the mapping of at least one target molecule and the properties of the molecule to be calculated means that the ID of a service request can correspond to multiple target molecules. ID) to obtain properties of multiple target molecules.
  • the service request from the client may contain at least one target molecule, the ID of the service request and the property to be calculated of the molecule, or, only include at least one target molecule without the ID of the service request and the property to be calculated of the molecule, or, Contains at least one target molecule and the ID of the service request but does not include the property to be calculated of the molecule, or contains at least one target molecule and the property to be calculated of the molecule but does not contain the ID of the service request; the following cases are explained:
  • the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: use the entry function to analyze Service request, obtain the ID of the service request, at least one target molecule and the property to be calculated of the molecule, and establish a corresponding relationship with the ID of the service request as the index and at least one target molecule and the property to be calculated of the molecule as the index value, and then save it in the storage system ;
  • use the entry function to analyze the service request specifically by passing the service request ID, at least one target molecule and the property of the molecule to be calculated to the entry function, so as to trigger the entry function to analyze the service request from the client.
  • the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: Utilize the entry function to analyze the service request, obtain at least one target molecule, generate the ID of the service request and the molecular properties to be calculated for at least one target molecule, and establish the ID of the service request generated by the entry function as an index, with at least one target Molecules and the molecules generated by the entry function are stored in the storage system after the calculated property is the corresponding relationship of the index value; here, the entry function is used to parse the service request, specifically by passing at least one target molecule to the entry function to trigger the entry function Parse service requests from clients.
  • the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: use
  • the entry function parses the service request, obtains the ID of the service request and at least one target molecule, generates the molecular properties to be calculated for at least one target molecule, and establishes a molecule indexed by the service request ID, at least one target molecule and the entry function To be calculated and stored in the storage system after the corresponding relationship of the index value; here, use the entry function to analyze the service request, specifically by passing at least one target molecule and the ID of the service request to the entry function, so as to trigger the entry function to resolve the request from Client's service request.
  • the above-mentioned use of the entry function to generate and save the corresponding relationship for the service request may be: use
  • the entry function parses the service request, obtains at least one target molecule and the property to be calculated of the molecule, generates the ID of the service request, and establishes the ID of the service request generated by the entry function as an index, and at least one target molecule and the property to be calculated of the molecule as an index value
  • the corresponding relationship is saved in the storage system; here, the entry function is used to analyze the service request, specifically, by passing at least one target molecule and the property of the molecule to be calculated to the entry function, so as to trigger the entry function to analyze the service request from the client.
  • the storage system in the foregoing embodiments may be a structured database, an unstructured database, or a storage unit based on object storage. Since the ID of the service request is used as the index when stored in these storage systems, at least one target molecule and the property to be calculated of the molecule are used as the index value to establish a corresponding relationship. Therefore, when the calculation result needs to be read later, the ID of the service request is used to perform Just index.
  • the trigger calculation function is to use the entry function to generate and save the corresponding relationship for the service request; the request calculation event is issued through the entry function to trigger the calculation function, wherein the request calculation event carries the ID of the service request, corresponding to The relationship includes an ID of the service request, a mapping of at least one target molecule and a property of the molecule to be calculated.
  • Step S202 Using a calculation function to perform a preset operation to perform property calculation on at least one target molecule to obtain a calculation result, wherein the calculation result includes the property of each target molecule.
  • the calculation function is used to perform preset operations to calculate the properties of at least one target molecule
  • the calculation result may be: use the calculation function to obtain at least one target molecule and the molecule to be treated according to the ID of the service request from the corresponding relationship. calculating the property, and performing a preset operation corresponding to the property of the molecule to be calculated to calculate the property of at least one target molecule to obtain a calculation result.
  • the ID of the service request may be passed to the calculation function, and the calculation function may be triggered to read at least one target molecule and the property to be calculated of the molecule from the storage system with the ID of the service request as an index, and use the target molecule and the property to be calculated of the molecule as Input parameters, run the code in the calculation function corresponding to the property of the molecule to be calculated to perform property calculation on at least one target molecule, so as to obtain the calculation result of the property of the target molecule.
  • the entry function is triggered, the storage system establishes a corresponding relationship with the ID of the service request as the index and at least one target molecule and the attribute to be calculated of the molecule as the index value and saves it in the storage system.
  • the calculation function when the calculation function is passed After entering the ID of the service request, the calculation function can be triggered to read the target molecule and the property to be calculated from the storage system with the ID of the service request as an index, and use the target molecule and the property to be calculated of the molecule as input parameters to run the calculation function and the molecule
  • the code corresponding to the property to be calculated performs property calculation on at least one target molecule to obtain the calculation result of the property of the target molecule.
  • the calculation function is used to perform preset operations to perform property calculation on at least one target molecule, and after obtaining the calculation result, it also includes saving the calculation result in the corresponding relationship to update the corresponding relationship.
  • Calculation results can be saved to storage systems such as structured databases, unstructured databases, or storage units based on object storage mentioned in the foregoing embodiments.
  • the ID of the service request can be used as an index, and at least one target molecule and molecule to be calculated The property establishes a corresponding relationship for the index value, which is convenient for subsequent indexing when the calculation result needs to be read.
  • Step S203 using the exit function to return the calculation result to the client.
  • the exit functions of the embodiments of the present application are also serverless functions deployed in a lightweight manner, that is, Code Archive. Therefore, in addition to having serverless functions In addition to all attributes, it also means that the export function has minimal dependence on resources such as third-party libraries and components.
  • using the exit function to return the calculation result to the client may be: using the exit function to receive a query request from the client, wherein the query request includes the ID of the service request; using the exit function and according to the ID of the service request, read Get the calculation result corresponding to the ID of the service request and return the calculation result to the client.
  • the ID of the service request received through the query request is still the entry cloud function provided by the client by calling the API gateway, it is passed in by the entry cloud function. Therefore, when the service request carries the ID of the service request, It is directly passed in by the portal cloud function. When the service request does not contain the ID of the service request, the service request can be parsed by the portal cloud function to generate the ID of the service request and then passed in. Then, using the ID of the service request as an index, the calculation result is read from a storage system such as a structured database, an unstructured database, or a storage unit based on object storage, and the calculation result is returned to the client.
  • a storage system such as a structured database, an unstructured database, or a storage unit based on object storage
  • the method of the above embodiment further includes publishing the Completion of the calculation event triggers the exit function, wherein the completion of the calculation event carries the ID of the service request.
  • a calculation completion event is issued, which contains the ID of the service request.
  • the exit function subscribes to the topic of "completion of calculation events", and its trigger fetches the corresponding calculation event that has been completed, and passes the ID of the service request to the exit function, and the exit function is triggered.
  • the address of the callback interface is filled in when the user sends a service request through the client. Since the address of the callback interface is optional for the user when sending the service request, that is, the user may not fill in the address of the callback interface when sending the service request.
  • returning the saved calculation result to the client can be achieved by the method of the foregoing embodiment, that is, receiving a query request from the client (including the service request) ID), according to the ID of the service request, read the saved calculation result and return the calculation result to the client.
  • the method of the above embodiment also includes issuing a calculation completion event through the calculation function, triggering export function.
  • using the exit function to return the calculation result to the client may be: using the exit function to read the calculation result corresponding to the ID of the service request, and calling the callback interface according to the address of the callback interface to return to the client Calculation results.
  • the ID of the service request as an index
  • a storage system such as a structured database, an unstructured database, or a storage unit based on object storage
  • the present application also provides a device for obtaining molecular properties, electronic equipment, and corresponding embodiments.
  • FIG. 3 it is a schematic structural diagram of a device for obtaining molecular properties shown in an embodiment of the present application. For ease of description, only the parts related to the embodiment of the present application are shown.
  • the apparatus illustrated in FIG. 3 may include a receiving module 301, an executing module 302, and a returning module 303, which are described as follows:
  • the receiving module 301 is configured to use an entry function to receive a service request from a client, and trigger a calculation function according to the service request, wherein the service request includes at least one target molecule to be calculated;
  • Executing module 302 configured to use a calculation function to perform a preset operation to perform property calculation on at least one target molecule to obtain a calculation result, wherein the calculation result includes the property of each target molecule;
  • the return module 303 is used to return the calculation result to the client by using the exit function.
  • the receiving module 301 illustrated in FIG. 3 may include a generating unit and a triggering unit
  • the executing module 302 may include a first computing unit, wherein:
  • the generation unit is used to generate and save the corresponding relationship for the service request by using the entry function, and the corresponding relationship includes the ID of the service request, the mapping between at least one target molecule and the properties of the molecule to be calculated;
  • a trigger unit configured to issue a request calculation event through an entry function, and trigger a calculation function, wherein the request calculation event carries the ID of the service request;
  • the first calculation unit is used to obtain at least one target molecule and the property to be calculated of the molecule from the corresponding relationship according to the ID of the service request by using a calculation function, and perform a preset operation corresponding to the property to be calculated of the molecule to perform properties on the at least one target molecule Calculate and get the calculation result.
  • the above-mentioned service request may also include the ID of the service request and the property of the molecule to be calculated
  • the generation unit may include a first establishment unit, which is used to analyze the service request by using the entry function, and obtain the ID of the service request, at least one target molecule and the molecule
  • the property to be calculated is established and stored in the storage system after establishing a corresponding relationship with the ID of the service request as an index and at least one target molecule and the property to be calculated of the molecule as an index value.
  • the above-mentioned generation unit may include a second establishment unit, which is used to analyze the service request by using the entry function, obtain at least one target molecule, generate the ID of the service request and the molecular property to be calculated for the at least one target molecule, and establish the entry
  • the ID of the service request generated by the function is used as an index
  • the corresponding relationship between at least one target molecule and the property to be calculated of the molecule generated by the entry function is used as an index value, and then stored in the storage system.
  • the above-mentioned service request may further include an ID of the service request
  • the generation unit may include a third establishment unit, configured to use an entry function to parse the service request, obtain the ID of the service request and at least one target molecule, and generate an ID for at least one target molecule The property to be calculated of the molecule of , and establishes the corresponding relationship with the ID of the service request as the index, at least one target molecule and the property to be calculated of the molecule generated by the entry function as the index value, and then saves it in the storage system.
  • the above-mentioned service request may also include properties of molecules to be calculated
  • the generation unit may include a fourth establishment unit, configured to use an entry function to analyze the service request, obtain at least one target molecule and properties to be calculated of molecules, and generate an ID of the service request, And establish a corresponding relationship with the ID of the service request generated by the entry function as the index, and at least one target molecule and the attribute to be calculated of the molecule as the index value, and then save it in the storage system.
  • the device illustrated in FIG. 3 may also include a saving module, which is used for the execution module 302 to use the calculation function to perform preset operations to perform property calculations on at least one target molecule, and after obtaining the calculation results, save the calculation results in the corresponding relationship, to update the correspondence.
  • a saving module which is used for the execution module 302 to use the calculation function to perform preset operations to perform property calculations on at least one target molecule, and after obtaining the calculation results, save the calculation results in the corresponding relationship, to update the correspondence.
  • the returning module 303 may include a query request receiving unit and a reading unit, wherein:
  • the query request receiving unit is used to receive the query request from the client by using the exit function, and the query request includes the ID of the service request;
  • the reading unit is configured to use the exit function and according to the ID of the service request, read the calculation result corresponding to the ID of the service request and return the calculation result to the client.
  • the above-mentioned service request may also include the address of the callback interface
  • the device illustrated in FIG. 3 may also include a trigger module
  • the return module 303 may include a calling unit, wherein:
  • the trigger module is used for returning module 303 to use the exit function to return the calculation result to the client before issuing the calculation completion event through the calculation function, triggering the exit function, and the completion calculation event carrying the ID of the service request;
  • the calling unit is used to use the exit function to read the calculation result corresponding to the ID of the service request, and call the callback interface according to the address of the callback interface to return the calculation result to the client.
  • the above computing functions are deployed through container images or code archives, and entry functions or exit functions are deployed in a lightweight manner or code archives.
  • the electronic device 400 includes a memory 410 and a processor 420 .
  • the processor 420 can be a central processing unit (Central Processing Unit, CPU), and can also be other general-purpose processors, digital signal processors (Digital Signal Processor, DSP), application specific integrated circuits (Application Specific Integrated Circuit, ASIC), on-site Field-Programmable Gate Array (FPGA) or other programmable logic devices, discrete gate or transistor logic devices, discrete hardware components, etc.
  • a general-purpose processor may be a microprocessor, or the processor may be any conventional processor, or the like.
  • the memory 410 may include various types of storage units, such as system memory, read only memory (ROM), and persistent storage. Wherein, the ROM can store static data or instructions required by the processor 420 or other modules of the computer.
  • the persistent storage device may be a readable and writable storage device. Persistent storage may be a non-volatile storage device that does not lose stored instructions and data even if the computer is powered off.
  • the permanent storage device adopts a mass storage device (such as a magnetic or optical disk, flash memory) as the permanent storage device.
  • the permanent storage device may be a removable storage device (such as a floppy disk, an optical drive).
  • the system memory can be a readable and writable storage device or a volatile readable and writable storage device, such as dynamic random access memory.
  • System memory can store some or all of the instructions and data that the processor needs at runtime.
  • memory 410 may include any combination of computer-readable storage media, including various types of semiconductor memory chips (DRAM, SRAM, SDRAM, flash memory, programmable read-only memory), and magnetic and/or optical disks may also be used.
  • memory 410 may include a readable and/or writable removable storage device, such as a compact disc (CD), a read-only digital versatile disc (e.g., DVD-ROM, dual-layer DVD-ROM), Read-Only Blu-ray Disc, Super Density Disc, Flash memory card (such as SD card, min SD card, Micro-SD card, etc.), magnetic floppy disk, etc.
  • a readable and/or writable removable storage device such as a compact disc (CD), a read-only digital versatile disc (e.g., DVD-ROM, dual-layer DVD-ROM), Read-Only Blu-ray Disc, Super Density Disc, Flash memory card (such as SD card, min SD card, Micro-SD card, etc.), magnetic floppy disk, etc.
  • Computer-readable storage media do not contain carrier waves and transient electronic signals transmitted by wireless or wire.
  • Executable codes are stored in the memory 410 , and when the executable codes are processed by the processor 420 , the processor 420 can be made to execute part or all of the methods mentioned above.
  • the method according to the present application can also be implemented as a computer program or computer program product, the computer program or computer program product including computer program code instructions for executing some or all of the steps in the above method of the present application.
  • the present application may also be implemented as a storage medium, including a non-transitory machine-readable storage medium, a computer-readable storage medium, or a machine-readable storage medium, on which executable code (or computer program, or computer instruction) is stored. code), when the executable code (or computer program, or computer instruction code) is executed by the processor of the electronic device (or electronic device, server, etc.), causing the processor to perform part or part of each step of the above-mentioned method according to the present application all.

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Abstract

La présente demande concerne un procédé et un appareil d'acquisition de propriétés moléculaires et un support de stockage. Le procédé consiste : à recevoir une demande de service provenant d'un client à l'aide d'une fonction d'entrée et à déclencher une fonction de calcul selon la demande de service, la demande de service comprenant au moins une molécule cible à soumettre à un calcul ; à effectuer un calcul de propriétés sur la molécule ou les molécules cibles en utilisant la fonction de calcul et en exécutant une opération prédéfinie, de façon à obtenir un résultat de calcul, le résultat de calcul comprenant les propriétés de chaque molécule cible ; et à renvoyer le résultat de calcul au client à l'aide d'une fonction de sortie. La solution technique de la présente demande permet de réduire les coûts d'acquisition de propriétés moléculaires et d'améliorer l'extensibilité d'un système.
PCT/CN2021/142380 2021-12-29 2021-12-29 Procédé et appareil d'acquisition de propriétés moléculaires et support de stockage WO2023123022A1 (fr)

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CN113704004A (zh) * 2021-08-30 2021-11-26 北京百度网讯科技有限公司 通知服务的实现方法、装置、设备以及存储介质

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