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Interactive visual aided drug design system and implementing method

A technology for aiding design and implementation methods, applied in computing, special data processing applications, instruments, etc., can solve problems such as reduced efficiency, no drug design framework, difficulties, etc., and achieve the effect of convenience and simplicity

Active Publication Date: 2015-04-29
EAST CHINA UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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

Method used

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  • Interactive visual aided drug design system and implementing method
  • Interactive visual aided drug design system and implementing method
  • Interactive visual aided drug design system and implementing method

Examples

Experimental program
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Embodiment 1

[0041] See figure 1 As shown, the drug-aided design system of the present embodiment 1 includes a molecular drawing module, a molecular format conversion module, a local operation module, a web operation module, a client activation module, a communication module, a web database, and a user management module;

[0042] Local job modules include custom compound libraries and molecular similarity screening modules;

[0043] The molecular drawing module is connected with the molecular similarity screening module through the molecular format conversion module; the molecular similarity screening module is also connected with the web operation module;

[0044] The web operation module, the client activation module and the communication module are connected in pairs;

[0045] The communication module, the web database and the user management module are connected in pairs.

[0046] It also includes a result file parsing module and a display module; both the molecular similarity screen...

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Abstract

The invention discloses an interactive visual aided drug design system and an implementing method. The design system comprises a molecule drawing module, a molecule format conversion module, a molecule display module, an operation module, a file parsing module, a communication module, a molecule similarity screening module, a client activation module, a server user management module and a setting module. The operation module mainly comprises a user defined compound library and a web database which is provided by the system. The server user management module comprises a user request processing module, a certificate generation module, a mailing module and a verification module. According to the arrangement, molecules drawn by the user or existed molecules or ligands acquired from a PDB (protein data bank) are served as the screening input molecules, the screening mode is selected by the user to perform corresponding screenings, and finally, according to ranks, the screening result is displayed through the analysis file.

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...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
Inventor 李洪林何高奇魏文浩王霞
Owner EAST CHINA UNIV OF SCI & TECH
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