An interactive and visual aided drug design system and its implementation method

Abstract

The invention discloses an interactive and visual aided drug design system and a realization method. The design system includes a molecular drawing module, a molecular format conversion module, a molecular display module, a job module, a file parsing module, a communication module, a molecular similarity screening module, a client activation module, a server user management module and a setting module. Among them, the operation module mainly includes two modes: user-defined compound library and web database provided by the system. The server-side user management module includes a user request processing module, a certificate generation module, an email sending module and a verification module. In the present invention, the user draws molecules or opens existing molecules or obtains ligands from imported PDBs as screening input molecules, and performs corresponding screening operations through the user's selection of screening modes, and finally displays the screening results according to rankings through parsing files.

Description

technical field [0001] The invention relates to a visualized drug aided design application system, which can realize the drawing, display, target prediction and processing of prediction result data of drug molecules, and can realize a software security strategy based on a charging mechanism. Background technique [0002] At present, computer-aided drug design has become one of the core technologies of drug research and development. Many drug software are aimed at target recognition and molecular simulation, and molecular docking applications are established on this basis. However, there are very few applications for target prediction, and there is no relatively complete drug design framework. Researchers often use a variety of drug design software or target databases to study drug targets, which brings great challenges to drug researchers. It must be difficult and reduce efficiency. Contents of the invention [0003] In order to overcome the deficiencies of existing desig...

AI Technical Summary

Problems solved by technology

However, there are very few applications for target prediction, and there is no relatively complete drug design framework. Researchers often use a variety of drug design software or target databases to study drug targets, which brings great challenges to drug researchers. It must be difficult and reduce efficiency

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