A multi-component homogeneous computing system

Abstract

The present application discloses a multi-component homogeneous calculation system, which includes: a ligand database for storing ligand data; a ligand preparation module connected to the ligand database for creating a target ligand list and obtaining the ligand data of the target ligands in the target ligand list from the ligand database; and a first calculation module connected to the ligand preparation module for calculating multi-component homogeneity based on the ligand data of the target ligands and the main molecule. The present application can manage the data relied on and the results generated during the multi-component homogeneous calculation process throughout the entire life cycle, improve the efficiency and quality of talents in the basic science field applying multi-component homogeneous calculation, and enhance the efficiency from theoretical calculation to experimental application.

Description

Technical Field

[0001] This application relates to the field of computing systems, and more particularly, to a multi-component homogeneous computing system. Background Art

[0002] With the rapid development of computer science, computer systems have penetrated into all aspects of human life and social development, and the functions and working efficiency of software have had an unprecedented impact on the development of human society. In the field of multi-component homogeneous computing, when users perform the process of molecular thermodynamics analysis, they usually rely on a combination of multiple software to complete. Specifically, the property analysis and R & D steps are mainly completed through multi-software combination management. For example, the EXCEL software is used to manage the list of substances required for analysis; the COSMO software is used to provide a basic database and calculate thermodynamic properties, etc. In short, users can meet their own development needs by using different software.

[0003] However, in the traditional field of multi-component homogeneous computing, various existing software cannot connect the entire process of multi-component homogeneous computing in series, and system users cannot conveniently process and manage multiple calculations with different purposes, resulting in difficult quality control of the entire process, low user execution efficiency, and a long adaptation period for novice users. At the same time, since the existing software cannot connect the entire process data of multi-component homogeneous computing in series, users have weak control over the data that needs to be calculated and analyzed, and most content is recorded on the local host of the executor, making it impossible to share and collaborate on data efficiently and securely. Summary of the Invention

[0004] In view of this, the purpose of this application is to provide a multi-component homogeneous computing system that can manage the data and results generated during the multi-component homogeneous computing process throughout the entire life cycle, and improve the efficiency and quality of multi-component homogeneous computing.

[0005] To solve the above technical problems, a technical solution adopted by this application is: to provide a multi-component homogeneous computing system, including: a ligand database for storing ligand data; a ligand preparation module connected to the ligand database for creating a target ligand list and obtaining the ligand data of the target ligand in the target ligand list from the ligand database; a first calculation module connected to the ligand preparation module for performing multi-component homogeneous calculation based on the ligand data of the target ligand and the main molecule.

[0006] Wherein, the multi-component homogeneous computing system further includes: a second calculation module respectively connected to the ligand preparation module and the ligand database for calculating the ligand data of the ligand based on the ligand calculation task and storing it in the ligand database to update the ligand database.

[0007] Among them, the ligand preparation module is further configured to determine whether the target ligand is missing after obtaining the ligand data from the ligand database, and submit the ligand calculation task to the second calculation module when the target ligand is missing.

[0008] Among them, the ligand preparation module is further configured to submit the main molecule calculation task to the first calculation module when it is determined that the target ligand is not missing;

[0009] Among them, the first calculation module calculates the main molecule based on the main molecule calculation task, and calculates the multi-component homogeneous phase based on the ligand data of the target ligand and the main molecule.

[0010] Among them, the ligand preparation module is further configured to mark the missing target ligand.

[0011] Among them, the ligand preparation module includes: a list acquisition module for creating a ligand list; a list details module connected to the ligand acquisition module and the ligand database respectively, for establishing the target ligand list based on the ligand list, and obtaining the ligand data of the target ligand from the ligand database.

[0012] Among them, the multi-component homogeneous phase calculation system further includes: a calculation parameter construction module connected to the list details module and the first calculation module respectively, for obtaining target parameters, and obtaining the ligand corresponding to the target parameter selected from the target ligand list and the main molecule corresponding to the target parameter selected from the main molecule list, and the first calculation module performs multi-component homogeneous phase calculation based on the ligand and the main molecule corresponding to the target parameter. Among them, the multi-component homogeneous phase calculation system further includes: a user management module for obtaining the user's usage permission; the ligand preparation module is connected to the user management module for creating the target ligand list corresponding to the user's usage permission.

[0013] Among them, the multi-component homogeneous phase calculation system further includes: a display module connected to the first calculation module for displaying the calculation result of the multi-component homogeneous phase.

[0014] Among them, the multi-component homogeneous phase calculation system further includes: a detection module connected to the ligand database, the ligand preparation module and the first calculation module respectively, for detecting whether the data of the ligand database, the ligand preparation module and the first calculation module is abnormal.

[0015] The beneficial effects of the present application are as follows: Different from the prior art, the multi-component homogeneous calculation system of the present application stores ligand data in a ligand database, then uses a ligand preparation module to create a target ligand list and obtain the ligand data of the target ligands in the target ligand list from the ligand database, and finally uses a first calculation module to perform multi-component homogeneous calculations based on the ligand data of the target ligands and the main molecule. In this way, the multi-component homogeneous calculation system of the present application can complete multi-component homogeneous calculations without relying on a combination of multiple software, and the multi-component homogeneous calculation system of the present application can uniformly manage and perform full-life cycle management on the data relied on and the results generated during the multi-component homogeneous calculation process. Therefore, the multi-component homogeneous calculation system of the present application can improve the efficiency and quality of multi-component homogeneous calculations. BRIEF DESCRIPTION OF THE DRAWINGS

[0016] Figure 1 is a schematic structural diagram of an embodiment of the multi-component homogeneous calculation system of the present application;

[0017] Figure 2 is a schematic structural diagram of an embodiment of the multi-component homogeneous calculation system of the present application;

[0018] Figure 3 is a schematic structural diagram of an embodiment of the multi-component homogeneous calculation system of the present application;

[0019] Figure 4 is a schematic diagram of the working process of an embodiment of the multi-component homogeneous calculation system of the present application. DETAILED DESCRIPTION OF THE EMBODIMENTS

[0020] Next, the technical solutions in the embodiments of the present application will be clearly and completely described in conjunction with the accompanying drawings in the embodiments of the present application. Obviously, the described embodiments are only a part of the embodiments of the present application, rather than all the embodiments. Based on the embodiments in the present application, all other embodiments obtained by those of ordinary skill in the art without creative efforts shall fall within the protection scope of the present application.

[0021] The core of the present application is to provide a multi-component homogeneous calculation system, which provides users with the ability of process management and intermediate data operation in a visual manner, and integrates the entire life cycle from data generation, data application to the final calculation result to facilitate the control of data sources and data quality.

[0022] The present application first proposes a multi-component homogeneous calculation system, as Figure 1 shown Figure 1It is a schematic structural diagram of an embodiment of the multi-component homogeneous calculation system of the present application. The multi-component homogeneous calculation system of this embodiment includes: a ligand database 11, a ligand preparation module 12 connected to the ligand database 11, and a first calculation module 13 connected to the ligand preparation module 12; wherein, the ligand database 11 is used to store ligand data; the ligand preparation module 12 is used to create a target ligand list and obtain the ligand data of the target ligand in the target ligand list from the ligand database 11; the first calculation module 13 is used to perform multi-component homogeneous calculation based on the ligand data of the target ligand and the host molecule.

[0023] It should be noted that the multi-component homogeneous calculation refers to the calculation in which multiple drug components respectively combine with a solvent, a carrier, and a ligand to form a homogeneous phase. Specifically, in the present application, the above-mentioned multiple drug components are generalized as the host molecule, and the ligand is taken as an example for illustration. That is, the multi-component homogeneous calculation described in the present application is the property calculation of the combination of the host molecule and the ligand. It can be understood that when a user performs a multi-component homogeneous calculation, the user needs to know the data of the host molecule and the ligand, and this data can be the name, CAS number, type, chemical properties, physical properties, etc. of the host molecule and the ligand.

[0024] When a user performs a multi-component homogeneous calculation, first, the user needs to obtain the ligand data of the target ligand. The ligand database 11 stores the ligand data for the user to select the ligand data of the target ligand from the ligand database 11; the ligand data in the ligand database 11 can be input from the background when the multi-component homogeneous calculation system or the ligand database 11 is initialized, and third-party import is also supported.

[0025] It should be noted that the number of ligands of the target ligand is usually multiple. Of course, in a few cases, the target ligand can also be one. Further, in order to facilitate the user to view and edit the target ligand, before that, the user can construct a target ligand list for the target ligand through the ligand preparation module 12. In addition, the ligand preparation module 12 is connected to the ligand database 11, enabling the ligand preparation module 12 to directly obtain the ligand data of the target ligand in the target ligand list from the ligand database 11.

[0026] Further, the first calculation module 13 is connected to the ligand database 11, enabling the user to perform a multi-component homogeneous calculation on the ligand data of the target ligand and the host molecule through the first calculation module 13 after obtaining the ligand data of the target ligand from the ligand database 11.

[0027] The ligand preparation module 12 further submits a main molecule calculation task to the first calculation module 13; specifically, the main molecule calculation task includes calculating the data of the main molecule, and also includes performing a multi-component homogeneous calculation based on the ligand data of the target ligand and the data of the main molecule. That is, in the first calculation module 13, the main molecule is calculated based on the main molecule calculation task, and a multi-component homogeneous calculation is performed based on the ligand data of the target ligand and the main molecule to complete the entire multi-component homogeneous calculation.

[0028] The multi-component homogeneous calculation system of this embodiment can complete the multi-component homogeneous calculation without relying on a combination of multiple software, and the multi-component homogeneous calculation system of this application can uniformly manage and perform full-life cycle management on the data relied on and the results generated during the multi-component homogeneous calculation process. Therefore, the multi-component homogeneous calculation system of this embodiment can improve the efficiency and quality of the multi-component homogeneous calculation.

[0029] Optionally, the ligand preparation module 12 of this embodiment includes: a list acquisition module 121 and a list details module 122; wherein, the list acquisition module 121 is used to create a ligand list; the list details module 122 is respectively connected to the list acquisition module 121 and the ligand database 11, and is used to establish a target ligand list based on the ligand list and obtain the ligand data of the target ligand from the ligand database 11.

[0030] Specifically, when performing a multi-component homogeneous calculation, the list acquisition module 121 can display a ligand list that may be required for the user to view ligand information or edit the ligand list; after the list acquisition module 121 creates a ligand list, the ligand list can display information such as ligand names and types in the form of cards; further, the card can also display the number of list items in the list details module 122 and the list content that has been used for calculation, and the user can directly understand the calculation management progress of each list item from the card, which is convenient for quickly processing the list content that has not been completed yet.

[0031] Preferably, the list details module 122 is provided with search and filtering operations; click the search button and enter the name / CAS number to be searched, and the list details module 122 displays the corresponding content according to the search results; click the filtering button, and the list details module 122 displays the filtered list information according to the filtering conditions, and the filtering conditions can be user requirements, model support, database availability, usage status, etc.

[0032] Optionally, the multi-component homogeneous calculation system of this embodiment further includes: a user management module 14, and the user management module 14 is used to obtain the user's usage permission; the ligand preparation module 12 is connected to the user management module 14 and is used to create a target ligand list corresponding to the user's usage permission.

[0033] The ligand preparation module 12 creates a corresponding target ligand list based on the user's usage permission.

[0034] By establishing user roles and groups, the system data viewing permissions of users are separated, that is, different groups see different data contents, ensuring the security of the actual list data and results. Specifically, one or more users with different experimental purposes are grouped. After grouping, the members of each group can only see the calculation data and results within their own group. That is, the user management module 14 separates the system data viewing permissions of users. It should be noted that the ligand database 11 has no permissions set, and users can share the resources of the ligand database 11, and only the permissions are separated from the ligand list.

[0035] Optionally, the multi-component homogeneous calculation system of this embodiment further includes: a display module 15, connected to the first calculation module 13, for displaying the calculation results of the multi-component homogeneous. After the first calculation module 13 performs the multi-component homogeneous calculation, the calculation results can be directly viewed on the display module 15.

[0036] This application further proposes a multi-component homogeneous calculation system of another embodiment, as Figure 2 shown, the multi-component homogeneous calculation system of this embodiment further includes, on the basis of the above embodiment: a second calculation module 21, respectively connected to the ligand preparation module 12 and the ligand database 11, for calculating the ligand data of the ligand based on the ligand calculation task and storing it in the ligand database 11 to update the ligand database 11.

[0037] The ligand preparation module 12 is further configured to determine whether the target ligand is missing after obtaining the ligand data of the target ligand from the ligand database 11, and when the target ligand is missing, submit a ligand calculation task to the second calculation module 21, so that the second calculation module 21 calculates the ligand data of the ligand and stores it in the ligand database 11; the list details module 122 can further obtain the ligand data of the target ligand calculated by the second calculation module 21 from the ligand database 11 to solve the problem of the missing target ligand.

[0038] When establishing the target ligand list, the multi-component homogeneous calculation system will search and match in the ligand database 11 in sequence according to information such as the name of the required target ligand. When the matching result is that there is and there is a unique search item, the search result can be directly obtained from the ligand database 11; if all the required target ligands can be obtained from the ligand database 11, it is determined that the target ligand is not missing; when the ligand data of the searched target ligand is not found in the ligand database 11, it is determined that the target ligand is missing; if the matching result is that there is but not unique, all the search results can be displayed and a selection operation interface is provided for the user to select, so that the list details module 122 obtains the ligand data of the selected target ligand.

[0039] In some application scenarios, due to the limited ligand data stored in the ligand database 11, the ligand database 11 may not fully contain the ligand data of the target ligand required for calculation. That is, when the target ligand is missing, it is necessary to add and update the target ligand data in the ligand database at this time. In this embodiment, the second calculation module 21 can supplement the ligand data of the missing target ligand and update it to the ligand database 11. Specifically, third-party ligand data can be provided, and the second calculation module 21 calculates the ligand data of the target ligand through a specific algorithm based on the third-party ligand data and imports it into the ligand database 11.

[0040] Based on the above embodiment, this embodiment can obtain the ligand data of the missing target ligand through the second calculation module 21, which can improve the completeness of the ligand data and the quality of the multiple homogeneous phases.

[0041] The ligand preparation module 12 is further configured to submit a main molecule calculation task to the first calculation module 13 when it is determined that the target ligand is not missing; specifically, the main molecule calculation task includes calculating the data of the main molecule, and also includes performing a multiple homogeneous phase calculation based on the ligand data of the target ligand and the data of the main molecule. That is, when it is confirmed that the target ligand is not missing, the first calculation module 13 calculates the main molecule based on the main molecule calculation task and performs a multiple homogeneous phase calculation based on the ligand data of the target ligand and the main molecule to complete the entire multiple homogeneous phase calculation.

[0042] Optionally, the ligand preparation module 12 is further configured to mark the missing target ligand for easy identification and viewing by the user. Specifically, the list details module 122 marks the missing target ligand and determines whether the target ligand is missing.

[0043] The present application further proposes a multiple homogeneous phase calculation system of another embodiment, as Figure 3 shown. The multiple homogeneous phase calculation system of this embodiment further includes, on the basis of the above embodiment: a calculation parameter construction module 31. The calculation parameter construction module 31 is respectively connected to the list details module 122 and the first calculation module 13, and is used to obtain target parameters. The target parameters can be the ratio of the multiple homogeneous phase calculation of the main molecule and the target ligand. The calculation parameter construction module 31 obtains the ligand corresponding to the target parameter selected from the target ligand list of the list details module 122 and the main molecule corresponding to the target parameter selected from the main molecule list, and the first calculation module 13 performs a multiple homogeneous phase calculation based on the ligand and the main molecule corresponding to the target parameter.

[0044] It should be noted that the user can create a main molecule list in the calculation parameter construction module 31. The main molecule list can display information such as the name and type of the main molecule in the form of a card for the user to view or edit the main molecule list. Further, the user can obtain the main molecule corresponding to the target parameter from the main molecule list.

[0045] On the basis of the above embodiment, after obtaining the ligand data of all target ligands and the data of the main molecule in the target ligand list, this embodiment further selects the ligand data to be calculated according to user needs, which can improve the flexibility of calculation.

[0046] In another embodiment, the multivariate homogeneous computing system further includes a detection module (not shown), which is connected to the ligand database, the ligand preparation module and the first computing module, respectively, and is used to detect whether the data of the ligand database, the ligand preparation module and the first computing module are abnormal. Specifically, since each module of the multivariate homogeneous computing involves the application of data, the setting of the detection module can avoid the failure of the final calculation due to abnormal data as much as possible, and improve the rigor of the multivariate homogeneous computing process of the user as much as possible.

[0047] In an application scenario, such as Figure 4 As shown, the ligand preparation module 12 creates a target ligand list, searches for ligand data of the target ligand from the ligand database 11, and saves the searched ligand data; the ligand preparation module 12 further determines whether there is a target ligand missing based on the saved ligand data; if there is no missing, the ligand preparation module 12 submits the principal molecule (API) calculation task to the first calculation module 13; after the principal molecule calculation task is completed, the calculation parameter construction module 31 obtains the ligand corresponding to the target parameter selected by the user from the target ligand list and the principal molecule corresponding to the target parameter selected from the principal molecule list molecule; the first calculation module 13 calculates the multivariate homogeneous phase based on the ligand and the main molecule corresponding to the target parameters; if there is any missing, the ligand preparation module 12 submits the ligand calculation task to the second calculation module 21 to calculate the ligand data of the ligand, and stores it in the ligand database 11 to update the ligand database 11; the ligand preparation module 12 further obtains the ligand data of the target ligand calculated by the second calculation module 21 from the updated ligand database 11; after obtaining the ligand data of all target ligands, the ligand preparation module 12 submits the main molecule calculation task to the first calculation module 13.

[0048] The multivariate homogeneous computing system of the present application is installed on an electronic device, and the electronic device is provided with a display module. Each module in the multivariate homogeneous computing system is displayed through a UI interface corresponding to the display module.

[0049] Specifically, in the list acquisition page corresponding to the list acquisition module 121: a new button is provided, and the ligand list name and calculation type are input in the card input box in the pop-up editing state, and the ligand list is added by clicking OK. The card is also used to display the list items in the list and their corresponding usage. Used represents the number of ligands used for calculation. At the same time, buttons for adding a list, refreshing the page, deleting a list, viewing list details, and editing list information are provided.

[0050] After the creation is completed, enter the list details page corresponding to list details module 122. At this time, the data in the list is empty, and it is necessary to search in ligand database 11 and insert it into the ligand list. Click the search button on the list details page to activate the operation page corresponding to ligand database 11. The list details page is provided with buttons such as filtering (searching / filtering) the list, refreshing the page, editing the list, downloading the list, deleting the list, etc., which are connected to ligand database 11. Click the batch search button on the operation page of ligand database 11 to activate the batch search operation page, enter the obtained ligand information, and click OK after the entry is completed.

[0051] The multi-component homogeneous calculation system will perform searches and matches based on the entered content. The selection logic of the multi-component homogeneous calculation system is that when there is exactly one and only one exact match, the corresponding record will be automatically selected and the search and match for the next search item will continue; when there are multiple but not unique matches, the multi-component homogeneous calculation system will stop at this search item and wait for the user to operate. (Special case: If no record corresponding to the search item is found in ligand database 11, the user can click the skip button to proceed with subsequent selections, and then perform ligand preparation calculations for the ligands that do not exist in ligand database 11 after this process is completed.)

[0052] When the target ligand is missing, on the list details page, use the filtering function to filter out the entries of "none" in ligand database 11 and perform preparation calculations, waiting for the calculation to end. After the calculation is completed, use the filtering function in the ligand list to filter out the content that does not exist in ligand database 11. After selection, click the database search button again, and the multi-component homogeneous calculation system will automatically fill in the corresponding name in the page of ligand database 11 for corresponding searches and automatically pair the corresponding content. After completion, proceed to the next step; when the target ligand is not missing, directly proceed to the next step.

[0053] After the ligand list is prepared, click the prepare task submission button on the list details page to enter the calculation page and perform API preparation calculations. In the prepare calculation task submission panel, only manually enter the corresponding parameters and submit the calculation, and wait for the calculation to complete.

[0054] Click the property calculation task submission button, enter the parameters in the popped-up parameter preparation page, select the corresponding ligand in the ligand list, and click the insert button to insert it into the specified position without additional operations by the user. Select the API information in the API drop-down box (the API result is the same as the ligand preparation operation process), and click the insert button to insert the content into the specified position.

[0055] After all the core parameters are prepared, click the submit button, and the multi-component homogeneous calculation system will automatically generate a complete parameter submission task and calculate.

[0056] After the task is completed, on the list details page, you can click to view the results and enter the result page to view the information of all calculation results.

[0057] This application designs a visualization system for the control, management, and application of data sources in the scientific computing process. Its core is to provide users with the ability to add new data, manage data to be calculated, and apply data in a visual way.

[0058] New data is obtained by engineering the SOP (Standard Operation Procedure) formed in research and development, and finally packaged into a Docker image for operation through a task scheduling system. Among them, inspection nodes are designed to provide users with the ability to check the quality and correctness of new data. After the task calculation is successful, it will be entered into the database to ensure the reliability of the data source and prevent problems from occurring during subsequent calculations.

[0059] Managing data ensures that the content of each constructed input is correct and selected as needed by managing the required inputs for scientific computing (the source of the constructed input is the data existing in the system after new data is added). Since scientific computing is usually carried out in batches, each batch has its own goals and meanings, and the actual input data used is not the same.

[0060] Applying data means applying the inputs constructed in data management to actual scientific computing, and after the calculation is completed, binding the results of the applied data calculation back to the corresponding inputs. This is to achieve the purpose of controlling the entire data life cycle.

[0061] Different from the prior art, the multi-component homogeneous calculation system of this application stores ligand data in a ligand database, then uses a ligand preparation module to create a target ligand list and obtain the ligand data of the target ligands in the target ligand list from the ligand database, and finally uses a first calculation module to perform multi-component homogeneous calculations based on the ligand data of the target ligands and the main molecule. In this way, the multi-component homogeneous calculation system of this application can complete multi-component homogeneous calculations without relying on a combination of multiple software, and the multi-component homogeneous calculation system of this application can uniformly manage and perform full life cycle management on the data relied on and the results generated during the multi-component homogeneous calculation process. Therefore, the multi-component homogeneous calculation system of this application can improve the efficiency and quality of multi-component homogeneous calculations.

[0062] Furthermore, the multi-component homogeneous calculation system of this application provides users with the ability to manage processes and operate intermediate data in a visual way; integrates the entire life cycle from data generation, data application to the presentation of final calculation results to facilitate the control of data sources and data quality; through the above functions, it overall improves the efficiency and quality of talents in the basic science field applying multi-component homogeneous calculations, and enhances the efficiency from theoretical calculations to experimental applications.

[0063] The above are only embodiments of the present application, and do not thus limit the patent scope of the present application. Any equivalent structure or equivalent process transformation made by using the content of the specification and drawings of the present application, or directly or indirectly applied in other related technical fields, shall similarly be included within the patent protection scope of the present application.

Claims

1. A multi-component homogeneous computing system, characterized in that Comprising: A ligand database for storing ligand data; A ligand preparation module connected to the ligand database for creating a target ligand list and obtaining the ligand data of the target ligands in the target ligand list from the ligand database; A first calculation module connected to the ligand preparation module for performing a multi-component homogeneous calculation based on the ligand data of the target ligand and the host molecule, where the multi-component homogeneous calculation is a calculation for the host molecule and the target ligand to form a homogeneous phase by binding to each other; A second calculation module connected to the ligand preparation module and the ligand database respectively for calculating the ligand data of the ligand based on a ligand calculation task and storing it in the ligand database to update the ligand database; Wherein, the ligand preparation module is further configured to determine whether the target ligand is missing after obtaining the ligand data from the ligand database, and when the target ligand is missing, submit the ligand calculation task to the second calculation module, and when it is determined that the target ligand is not missing, submit a host molecule calculation task to the first calculation module, and the first calculation module calculates the host molecule based on the host molecule calculation task and performs the multi-component homogeneous calculation based on the ligand data of the target ligand and the host molecule; The multi-component homogeneous calculation system further comprises: A calculation parameter construction module connected to the ligand preparation module and the first calculation module respectively for creating a host molecule list and obtaining target parameters, and obtaining the ligand corresponding to the target parameter selected from the ligand preparation module and the host molecule corresponding to the target parameter selected from the host molecule list, and the first calculation module performs a multi-component homogeneous calculation based on the ligand and the host molecule corresponding to the target parameter, where the target parameter includes the ratio of the multi-component homogeneous calculation of the host molecule and the target ligand.

2. The multi-component homogeneous computing system according to claim 1, wherein The ligand preparation module is further configured to mark the missing target ligands.

3. The multi-component homogeneous computing system according to claim 1, wherein The ligand preparation module comprises: A list acquisition module for creating a ligand list; A list details module connected to the list acquisition module and the ligand database respectively for establishing the target ligand list based on the ligand list and obtaining the ligand data of the target ligands from the ligand database.

4. The multi-component homogeneous computing system according to claim 3, wherein The calculation parameter construction module is connected to the list details module for obtaining the ligand corresponding to the target parameter selected from the target ligand list.

5. The multi-component homogeneous computing system according to claim 1, wherein Further comprising: A user management module for obtaining the usage permissions of the user; The ligand preparation module is connected to the user management module for creating the target ligand list corresponding to the usage permissions of the user.

6. The multi-component homogeneous computing system according to claim 1, wherein Further comprising: A display module connected to the first calculation module for displaying the calculation results of the multi-component homogeneous phase.

7. The multi-component homogeneous computing system according to any one of claims 1 to 6, characterized in that, Further comprising: A detection module connected to the ligand database, the ligand preparation module and the first calculation module respectively for detecting whether the data of the ligand database, the ligand preparation module and the first calculation module is abnormal.

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