Method for establishing molecular structure and activity database

Abstract

The invention provides a method for establishing a molecular structure and an active database, which comprises the following steps: searching from a compound database to obtain all compounds related to a selected target point, recording related information of the compounds, and converting external data into a standardized format according to requirements; verifying and checking the data to ensurethe accuracy of the data; uploading the temporary file which passes the verification and is stored to a MongoDB database; enabling a user to send a retrieval request to the data retrieval module through the SDK, selecting a specific target point according to the requirements of the user, and extracting all data containing the target point; and calling a structure-activity analysis module in the Jupyter, and carrying out substructure matching and similarity comparison calculation on the structure and the structure in the database according to the parent nucleus structure input by the user and the similarity requirement. The invention is suitable for computer-aided drug design, virtual screening and other drug screening, and semi-automatic data collection and data cleaning are achieved to generate a standardized database.

Description

technical field [0001] The invention belongs to the technical field of data processing, and specifically relates to a method for establishing a molecular structure and activity database, which is mainly used in the field of new drug research and development, and provides good data support for applications in the fields of computer-aided drugs and virtual screening. Background technique [0002] Drug screening is the initial stage and key step of drug discovery, and plays an important role in the process of new drug discovery. However, traditional screening experiments are often time-consuming and costly. Therefore, with the development of computer technology, virtual screening has been gradually developed. The development, optimization, and specific application of virtual screening methods to actual scenarios requires a large amount of high-quality data, including a variety of compound structures, unified and accurate activity data, etc. At present, the commonly used datab...

AI Technical Summary

Problems solved by technology

[0004] (1) The data update of the public database is not timely enough, and the research and development of new drugs is a process of continuous development and change, so the data delay of one or two years may miss some very important information, which often affects the accuracy of calculations

[0005] (2) Compared with the public database, although the data of the paid database is updated more timely, there are often too many parameters, which cannot be used directly, and further cleaning is required

[0006] (3) The data formats of databases collected from different places are often different, so if you want to combine them and use them together, you need a lot of data cleaning and sorting work, which will waste a lot of time and labor costs

[0007] (4) A single database has no way to verify the accuracy of the data, and it is difficult to ensure the accuracy of the data

[0008] (5) The existing database lacks structure-activity relationship analysis for different drug molecules on the same target, which is not conducive to the later use of such data

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