Construction and prediction method of integrated drug target prediction system

A target prediction and prediction method technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problems of not being able to give the probability of target prediction, lack of effective basis, etc.

Inactive Publication Date: 2012-09-12
SICHUAN UNIV
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  • Abstract
  • Description
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Problems solved by technology

In addition, none of the current computer-aided target prediction methods can give the probability of target prediction, which makes people lack effective basis when selecting predicted targets for experimental verification.

Method used

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  • Construction and prediction method of integrated drug target prediction system
  • Construction and prediction method of integrated drug target prediction system
  • Construction and prediction method of integrated drug target prediction system

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Experimental program
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Embodiment Construction

[0048] attached figure 1A workflow diagram of the integrated drug target prediction system is described. Enter the chemical structural formula of the drug to be tested, which is the optimized three-dimensional structure. Use the constructed script program or Pipeline Pilot process to realize the docking with the target active site data and output the scoring value of the scoring function Chemscore and the scoring value of the scoring function Goldscore, match with the target pharmacophore database and output the matching value Fitvalue, Perform similarity comparison based on two-dimensional fingerprints with the small molecule compound database and output the similarity measurement coefficient Tanimoto. Each target is named according to T1, T2, ..., and the Fitvalue, Chemscore, Goldscore, and Tanimoto coefficient values ​​of each target are converted into probabilities through their corresponding fitted active molecule probability distribution curves. Set P f1 Indicates th...

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Abstract

The invention discloses a construction and prediction method of an integrated drug target prediction system. The method comprises the following steps of: analyzing a protein crystal structure database; selecting the protein bound with the drug-like ligand small molecule or the protein with the small molecule ligand binding potential as a target point, and building a crystal structure database of targets; for these targets, collecting the information of the targets related to diseases, the biology type and the active small molecule ligand information, and integrating a comprehensive target screening database composed of an active site database, a pharmacophore database, a small molecular compound database and a target basic information database. Based on the comprehensive target screening database, the construction of the integrated drug target prediction system is realized through a script program or a PipelinePilot flow, and the probability of target prediction accuracy of the method is provided. The method provided by the invention exerts the three above technical advantages to provide the probability of target prediction, thereby providing effective basis for further experimental verification.

Description

technical field [0001] The invention relates to the field of computer-aided drug molecular design, in particular to a new method for drug target prediction combined with molecular docking technology, pharmacophore model and small molecule structure similarity. Background technique [0002] Drug target identification refers to discovering the targets of known drugs or active compounds by some method. Drug target identification plays a very important role in the new use of old drugs and the prediction of drug side effects. In recent years, many pharmaceutical companies and scientific research institutions have invested a lot of human and financial resources in the research of drug target identification methods. The proteomics method is currently the most commonly used method. This method judges the possible target or pathway of the drug by comparing the changes in the protein expression profile when the drug is added to the test drug and when the drug is not added. Affinity ...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50
Inventor 杨胜勇李国菠李琳丽魏于全
Owner SICHUAN UNIV
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