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3D display method and system for compounds

A technology for displaying systems and compounds, applied in the field of computer-aided molecular design, which can solve problems such as limited display capabilities, inability to display the distribution of compound populations, and a large number of compounds

Active Publication Date: 2018-08-17
SHENZHEN GRADUATE SCHOOL TSINGHUA UNIV +1
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Problems solved by technology

[0003] The main bottleneck encountered in these studies is the inability to effectively display the distribution of specific compound groups in a large-scale chemical space, such as the distribution of drugs in the active chemical space. The main reason is that the number of compounds is huge. The display capacity is very limited, which is far from meeting the needs of large-scale chemical space display

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  • 3D display method and system for compounds
  • 3D display method and system for compounds

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Embodiment Construction

[0033] The present invention will be described in more detail below with reference to the accompanying drawings. Although preferred embodiments of the invention are shown in the drawings, it should be understood that the invention may be embodied in various forms and should not be limited to the embodiments set forth herein. Rather, these embodiments are provided so that this disclosure will be thorough and complete, and will fully convey the scope of the invention to those skilled in the art.

[0034] figure 1 is a flowchart of a method for 3D display of compounds according to one embodiment of the present invention.

[0035] The method of this embodiment may include the following steps:

[0036] 1) Create compound library and molecular descriptor library

[0037] One or more compound libraries can be created. Those skilled in the art can understand that the compound library described in the present invention can be any collection of various compounds to be analyzed. For...

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Abstract

A 3D display method and system for compounds are disclosed. The method may comprise: creating a library of compounds and a library of molecular descriptors, wherein molecular descriptors in the library of molecular descriptors represent properties of the compounds; creating a 3D space, wherein the X-axis, the Y-axis, and the Z-axis of the 3D space respectively represent one of the three descriptions of the compounds; and according to the corresponding locations of a compound on the X-axis, the Y-axis, and the Z-axis, displaying a corresponding display object of the compound in the 3D space ina set 3D form. According to the 3D display method and system for compounds disclosed by the present invention, distribution of the compound population in the chemical space can be visually displayed to the observer, and by studying the distribution laws of the compound population, the distribution laws can be used to evaluate or predict the properties of the new compound.

Description

technical field [0001] The invention relates to the field of computer-aided molecular design, in particular to a method and system for 3D display of compounds. Background technique [0002] Studying the characteristics of compound populations plays an important role in mastering its basic laws and promoting new discoveries. For example, studying the druggability of drugs is of great significance to the development of new drugs. One of the commonly used methods is to analyze the distribution of a particular group in chemical space relative to other groups. [0003] The main bottleneck encountered in these studies is the inability to effectively display the distribution of specific compound groups in a large chemical space, such as the distribution of drugs in the active chemical space. The main reason is that the number of compounds is huge. The display capacity is very limited, which is far from meeting the needs of large-scale chemical space display. Therefore, it is nec...

Claims

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Application Information

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IPC IPC(8): G06F19/00G06T17/00
CPCG06T17/00G16C20/80
Inventor 陈宇综蒋宇扬谭英秦楚
Owner SHENZHEN GRADUATE SCHOOL TSINGHUA UNIV
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