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Computer encoding method for reagent screening of DNA encoding compound library

A technology of compound library and coding method, which is applied in the field of computer coding for reagent screening of DNA-encoded compound library, and can solve the problems such as public reports on the screening of organic small molecule reagents that have not been seen.

Active Publication Date: 2018-12-07
上海药明康德新药开发有限公司
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AI Technical Summary

Problems solved by technology

There are no detailed public reports on the screening of organic small molecule reagents for the construction of DNA-encoded compound libraries

Method used

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  • Computer encoding method for reagent screening of DNA encoding compound library
  • Computer encoding method for reagent screening of DNA encoding compound library
  • Computer encoding method for reagent screening of DNA encoding compound library

Examples

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Embodiment 1

[0065] Example 1, using the method of the present invention to screen the existing reagents on Broadnet, and obtain a list of organic small molecule reagents that can be used for the synthesis of DNA-encoded compound libraries

[0066] 1. Download the list of existing reagents on the website

[0067] Log in to the website of Labnetwork "https: / / www.labnetwork.com / frontend-app / p / #! / screening-sets", you can download the sdf files of all small molecule reagents that are online on Labnetwork. There are a total of 4,786,438 reagents (As of March 29, 2018), due to the problem of calculation time, only 1% of the data (that is, 47,864 reagents) are randomly sampled in this embodiment to be processed by our method and the results are displayed.

[0068] 2. Classify 1% reagents of Lanbo.com reagents according to functional groups

[0069] Using the reagent functional group classification module to classify the 47,864 sampled reagents using the computer program "FG_classification.exe" des...

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Abstract

The invention relates to a computer encoding method for reagent screening of a DNA encoding compound library, which comprises the following steps: dominant duplicate checking of reagents, classification of the reagents according to functional groups or scaffolds, invisibility (after removal of a protecting group or a reaction group) duplicate checking of the reagents, screening of the classified reagents according to a certain screening rule, and removal of the reagents which do not meet the requirements. Tens of thousands of reagents can be subjected to duplicate checking and classification processing efficiently, easily and quickly through a computer program obtained in a computer encoding method, to obtain a reagent which is applicable to construction of the DNA encoding compound library and is provided with a certain type or several types of functional groups or scaffolds; and the computer encoding method for reagent screening of the DNA encoding compound library has broad application prospect in the construction of DNA encoding compound libraries.

Description

technical field [0001] The invention belongs to the field of computers, and relates to obtaining four computer programs through a computer coding method according to certain rules, and performing duplication check and classification on the obtained organic small molecule reagent catalog, which can efficiently, simply and quickly check thousands of reagents Reagents and classification processing can be used to obtain reagents with a certain type or several types of functional groups or skeletons that can be used in the construction of DNA-encoded compound libraries. These computer programs have broad application prospects in the construction of DNA-encoded compound libraries. Background technique [0002] Sydney Brenner and Professor Richard Lerner of the Scripps Research Institute in the United States proposed the concept of synthesis and screening of a DNA Encoded Library (DNA Encoded Library, DEL for short) in 1992 (references: Proc.Natl.Acad.Sci., 1992,89 , 5381, patent: ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/28
Inventor 吴阿亮刘世恩张在红李科陈雯婷邢莉杨洪芳彭宣嘉
Owner 上海药明康德新药开发有限公司
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