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...

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