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Integrated similarity measurement and bi-directional random walk based pharmaceutical relocation method

A technique of similarity measurement and random walk, applied in the field of bioinformatics, can solve problems such as making full use of associated information

Active Publication Date: 2016-06-08
CENT SOUTH UNIV
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  • Abstract
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  • Claims
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Problems solved by technology

However, most of the current similarity calculations are based on certain known biometric information, or weighted fusion based on multiple similarities, and do not make full use of the known association information between different types of data, so they have a large limitation

Method used

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  • Integrated similarity measurement and bi-directional random walk based pharmaceutical relocation method
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  • Integrated similarity measurement and bi-directional random walk based pharmaceutical relocation method

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Embodiment 1

[0070] Such as figure 1 Shown, the concrete realization process of the present invention is as follows:

[0071] 1. Calculation of drug similarity and disease similarity

[0072] The datasets to which this method is applied include drug sets, disease sets, and known drug-disease associations.

[0073] 1. Drug similarity calculation

[0074] (1) Based on the chemical structure of the drug compound molecule, the chemical structure similarity between drugs is calculated, also known as molecular similarity, which refers to the degree of similarity in structure between two molecules or compounds, and compounds with similar structures are generally found in chemical compounds. The effect on the reaction is similar, and it will have the same effect on the biological activity.

[0075] In the process of calculating the similarity of compounds, molecular fingerprints (molecular fingerprint) are used for comparison. The calculation process is as follows: first obtain the SMILES code...

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PUM

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Abstract

The present invention discloses an integrated similarity measurement and bi-directional random walk based pharmaceutical relocation method. When calculating pharmaceutical similarity and disease similarity, other than taking advantage of pharmaceutical characteristics information and disease characteristics information respectively, an integrated similarity measurement method further takes full account of effects on similarity measurement due to pharmaceutical-disease related information in a current data set, so that a calculated similarity value can better reflect similarity between pharmaceuticals and similarity between diseases. On this basis, a pharmaceutical-disease heterogeneous network is built, and based on the heterogeneous network, a bi-directional random walk algorithm is taken to predict a candidate disease for all pharmaceuticals. The method disclosed by the present invention is simple and effective, and compared with other methods, tests on multiple data sets prove that the method disclosed by the present invention has better prediction performance in pharmaceutical relocation.

Description

technical field [0001] The invention belongs to the field of bioinformatics, and relates to a drug relocation method based on integrated similarity measure and bidirectional random walk, which is used to predict new indications of known drugs. Background technique [0002] In the past few decades, although great progress has been made in the field of genomics and life science technology, the research and development of innovative drugs still takes a long time, costs a lot, and has high risks and low success rates. . Nowadays, the investment in drug research and development continues to increase, but the actual output is stagnant. Therefore, how to effectively improve the efficiency of drug research and development is a challenging issue for pharmaceutical companies. In response to this problem, drug repositioning or drug repositioning (DrugrepositioningorDrugrepurposing) technology, that is, mining new indications of existing drugs, is becoming an important strategy for dru...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG06F19/3456
Inventor 罗慧敏夏红王建新罗军伟
Owner CENT SOUTH UNIV
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