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VR-based pharmacophore virtual screening system and method

A virtual screening and pharmacophore technology, applied in the input/output process of data processing, used to analyze two-dimensional or three-dimensional molecular structure, input/output of user/computer interaction, etc., can solve the problem of the accuracy of three-dimensional molecular structure visualization low, inconvenient human-computer interaction, etc., to achieve the effect of improving reliability and scientific research efficiency, considerable social and economic benefits, and creating social and economic benefits

Pending Publication Date: 2022-03-04
EAST CHINA UNIV OF SCI & TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0005] The purpose of the present invention is to provide a VR-based pharmacophore virtual screening system and method for the deficiencies of the prior art, using VR technology to immersively display the whole process of interactive calculation of pharmacophore virtual screening, effectively solving the problem of pharmacophore virtual screening. During the screening process, the visualization accuracy of the molecular three-dimensional structure is not high, and the human-computer interaction is inconvenient.

Method used

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  • VR-based pharmacophore virtual screening system and method
  • VR-based pharmacophore virtual screening system and method
  • VR-based pharmacophore virtual screening system and method

Examples

Experimental program
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Effect test

Embodiment 1

[0054] The 1DB4 protein is used as a target using the optimization mode for virtual screening, and the overall process is figure 1 Indicated.

[0055] Specific steps are as follows:

[0056] (1) Prepare VR equipment

[0057] Wearing the HTC Vive VR headset and interactive handle, starts the system of the present invention, and stream streams to the VR device through the Steam VR wireless stream on the PC.

[0058] (2) Familiar with VR interaction and system function

[0059] Enter the immersive VR environment, the operating guidance module provides system usage instructions in the welcome scenario and the use of each button of the interactive handle. Then click the Home button to enter the work scene.

[0060] (3) Eligigate target protein files using file loading modules

[0061] Depending on the guidance prompt, open the Load File button of the main control panel (Home panel) in the workplace, enter the file loading module. Then click the Remote Files button to enter 1DB4 using t...

Embodiment 2

[0071] The 1DB4 protein is used as a target using score mode.

[0072] Specific steps are as follows:

[0073] Step (1) to step (6) in Example 1;

[0074] (7) Execute virtual filtering mode using rating mode

[0075] Select Mode Score to enter the score mode sub-panel. The small molecular file that needs to be explored from the list of work catalogs will need to be explored, which will appear in the VR environment with the spatial structure represented by the club model. Such as image 3 On the left, the Pharmfit button is selected to display the optimum score of the small molecule calculated by the PharmMapper on the panel and handle, and the current score obtained based on the relative spatial position of the small molecule relative to the protein molecule. Such as image 3In the right, select the Best Position button to display the preferred binding gesture of the small molecules extracted by PharmMapper in green highlight. Then, the button of the handle is used to capture, move,...

Embodiment 3

[0077] Optimize the process of pharmacological model extracted by protein 1DB4 after virtual screening, such as Figure 4 Indicated.

[0078] Specific steps are as follows:

[0079] Steps (1) to step (7) are in the same embodiment;

[0080] (8) Iterative optimization pharmacum model

[0081] Select the score value of the histogram in the histogram to the 10th to tenth entries in the VR space to display the optimal binding gesture calculated from the protein. Select any feature in the pharmaceutical group model, use the handle button to delete. Use the START button again in the filter panel to open a new round of virtual filtering. After the completion, the effect of each molecular score is improved to test the effect of this drug-effective group excellent editor. Iterate this process until the optimization mode score function gets a sufficiently high score accepted by the user.

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Abstract

The invention discloses a VR-based pharmacophore virtual screening system and method. The system comprises a file loading module, a molecule visualization module, a molecule model rendering module, a pharmacophore virtual screening module, an interaction analysis module and an operation guiding module. In a VR environment, after protein molecule data is loaded and analyzed and sequentially passes through a visualization module and a model rendering module under the guidance of an operation guidance module, a pharmacophore model is extracted from a pharmacophore virtual screening module, screening is executed, and finally a ligand molecule list with potential biological activity is obtained. And displaying an optimization result in the interaction analysis module. According to the method, the reliability and scientific research efficiency of pharmacophore virtual screening can be effectively improved, and new drug research and development are enabled; on the other hand, by means of interactive guidance, a beginner can quickly master and understand the related research and development process, and a reliable and easy-to-use tool is provided for cultivating medicine research and development talents.

Description

Technical field [0001] The present invention relates to a pharmacological-based virtual screening method in the field of computer auxiliary pharmaceutical design, and more particularly to a virtual reality (VRTUAL REALITY, VR) technology - based pharmacum virtual screening system. Background technique [0002] New drug research is an important means of preventing disease treatment, and is closely related to national health. However, the R & D process tends to invest in large, long cycle, with high risk. According to statistics, new drugs need 10 to 15 years from R & D to the listing. R & D costs can reach $ 26 billion, but the success rate is less than 10%. Computer Aided Drug Design (CADD) uses modern computer analysis, rapid access, and three-dimensional imitation modeling capabilities have become an important way to reduce new drug research and development costs. In CADD, the virtual screening based on the pharmacum has received more and more successful application cases in re...

Claims

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Application Information

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IPC IPC(8): G16B45/00G16B15/30G16B15/20G06F3/01G06F9/451
CPCG16B45/00G16B15/30G16B15/20G06F3/011G06F9/453
Inventor 李洪林何高奇周建超刘顺
Owner EAST CHINA UNIV OF SCI & TECH
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