Interactive visual aided drug design system and implementing method

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...

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

Images