CN109637594A - Chinese materia medica preparation over the counter species chemical component pathogenic analysis method and equipment - Google Patents
Chinese materia medica preparation over the counter species chemical component pathogenic analysis method and equipment Download PDFInfo
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Abstract
The embodiment of the invention provides analysis methods and equipment that a kind of Chinese materia medica preparation over the counter species chemical component is caused a disease.The described method includes: obtaining the chemical component of Chinese materia medica preparation over the counter species, the first formatting chemical component is obtained after formatting；Chemical component in STITCH database is formatted, the second formatting chemical component is obtained；By two kinds of formatted chemical component duplicate removal screenings, the first formatting chemical component obtains CID number, thus obtains the chemical component of over the counter species and the relational file of human body protein；Obtain the interaction relationship file between human body protein；The relational file of No. OMIM with gene is obtained, the file of the correlation and No. OMIM relationship between human body protein is thus obtained；According to aforementioned three kinds of relational files, constructs corresponding relation net and obtain the relationship of causing a disease.Chinese materia medica preparation over the counter species chemical component provided in an embodiment of the present invention pathogenic analysis method and equipment, can analyze the relationship of Chinese materia medica preparation over the counter species chemical component and human body cause illness.
Description
Technical field
The present embodiments relate to Chinese materia medica preparation pharmaceutical research technical field more particularly to a kind of Chinese materia medica preparation over the counter
Species chemical component pathogenic analysis method and equipment.
Background technique
In recent years, the development theoretical with modern genetic group, proteomics, metabolism group etc. " group is learned ", system are raw
The introducing at object visual angle and the application of bioinformatics, network pharmacology (Network pharmacology) concept are met the tendency of
And give birth to, it is grown up on the basis of systems biology and computer technology high speed development, and " disease-gene-target is based on
On the basis of point-drug " interactive network, by network analysis, system synthetically observes intervention of the drug to disease network
It with influence, discloses multimolecular drug and acts synergistically on the secret of human body, this and traditional Chinese medicine go diagnosis and treatment disease from whole angle
The principle that multicomponent, multipath, the multiple target point of theory, Chinese medicine and its compound act synergistically is reached the same goal by different routes.The research of Chinese materia medica preparation
Strategy is also switching to predictive research from descriptive research.One of important symbol is exactly the structure from " biomolecule network "
Disease molecules mechanism and mechanism of drug action are recognized with function.It is considered as the network pharmacology of " next-generation drug research mode "
Bring the major transformation of drug research, also brings new opportunity for the research of Chinese materia medica preparation, maximum opportunity is
The complexity of Chinese materia medica preparation chemical system Yu body biosystem can be understood and handled with the thought of network and system.Chinese medicine
It is more that the network pharmacology analysis of preparation prescription species chemical component studies report at present, and to its over the counter species chemical component
Network pharmacology analysis has no relevant report.Therefore, it finds a kind of method with systems biology and passes through network pharmacology, analysis
The method for predicting the interaction relationship of Chinese materia medica preparation over the counter species chemical component and human therapeutic target, and then disclosing them may
To the adverse effect that body generates, just it is very necessary.
Summary of the invention
In order to fill up blank existing in the prior art, the embodiment of the invention provides a kind of Chinese materia medica preparation over the counter species
Chemical component pathogenic analysis method and equipment.
In a first aspect, the embodiment provides the analyses that a kind of Chinese materia medica preparation over the counter species chemical component is caused a disease
Method, comprising: the chemical component for obtaining Chinese materia medica preparation over the counter species, by the chemical component of the Chinese materia medica preparation over the counter species
It formats, obtains the first formatting chemical component；The chemical component of SMILES format in STITCH database is formatted, is obtained
Chemical component is formatted to second；Chemical component, which is formatted, by described first formats chemical component progress duplicate removal sieve with second
Choosing, the first formatting chemical component after screening obtain corresponding CID number, number the Chinese medicine system of acquisition according to the CID
The chemical component of agent over the counter species and the relational file of human body protein；It is obtained between human body protein according to STRING database
Interaction relationship file；The relational file that No. OMIM with gene are obtained according to omim database turns the title of the gene
The id information for changing ENSG form into obtains the id information of gene ENSG form；The human body egg that will be obtained from STRING database
White name translation obtains the id information of human body protein ENSG form at the id information of ENSG form；By the gene ENSG shape
The id information of formula and the id information of human body protein ENSG form carry out screening matching, obtain correlation between human body protein with
The file of No. OMIM relationship；According to file, the Chinese medicine system of correlation and No. OMIM relationship between the human body protein
Interaction relationship file between the chemical component of agent over the counter species and the relational file and human body protein of human body protein, structure
Correlation-disease network of personal connections between chemical component-human body protein of Chinese materia medica preparation over the counter species is built, Chinese medicine system is obtained
The chemical component of agent over the counter species and the relationship of corresponding disease；Wherein, described No. OMIM, first format related to disease
It is identical as the second formatting format of chemical component to change chemical component.
Further, it is described obtain Chinese materia medica preparation over the counter species chemical component, comprising: to biology in Chinese materia medica preparation at
Point DNA extract, expand and high-flux sequence, the DNA after high-flux sequence is analyzed, determines that Chinese materia medica preparation contains
The ingredient of some over the counter species is provided according to the ingredient for the over the counter species that the Chinese materia medica preparation contains from corresponding traditional Chinese medicine
Expect the chemical component that Chinese materia medica preparation over the counter species are obtained in library.
Further, the chemical component by the Chinese materia medica preparation over the counter species formats, and obtains the first formatting
Chemical component, comprising: be standardized, obtained using chemical component of the Open Babel software to Chinese materia medica preparation over the counter species
The chemical component of can format；Wherein, the chemical component of the can format is the first formatting chemical component.
Further, the name translation by the gene at ENSG form id information, comprising: use Clone/
Gene IDconverter tool, by the name translation of the gene at the ID information of ENSG form.
Further, the name translation by the human body protein obtained from STRING database is at ENSG form
Id information, comprising: use Clone/Gene IDconverter tool, the human body protein that will be obtained from STRING database
Name translation at ENSG form id information.
Further, the correlation-between chemical component-human body protein of the building Chinese materia medica preparation over the counter species
The network of personal connections of disease, comprising: by file, the Chinese materia medica preparation over the counter of correlation and No. OMIM relationship between human body protein
Interaction relationship file input between the chemical component of species and the relational file of human body protein and human body protein
Cytoscape software constructs correlation-disease between chemical component-human body protein of Chinese materia medica preparation over the counter species
Network of personal connections.
Further, after the relationship of the chemical component for obtaining Chinese materia medica preparation over the counter species and corresponding disease,
Further include: using the chemical component-of Chinese materia medica preparation over the counter species described in the morbid-map assistant analysis in omim database
Correlation-disease network of personal connections between human body protein, further obtain Chinese materia medica preparation over the counter species chemical component with
The relationship of corresponding disease.
Second aspect, the embodiment provides the analyses that a kind of Chinese materia medica preparation over the counter species chemical component is caused a disease
Device, comprising:
First relational file obtains module, for obtaining the chemical component of Chinese materia medica preparation over the counter species, by the Chinese medicine
The chemical component of preparation over the counter species formats, and obtains the first formatting chemical component；It will be in STITCH database
The chemical component of SMILES format formats, and obtains the second formatting chemical component；By it is described first format chemical component with
Second, which formats chemical component, carries out duplicate removal screening, and the first formatting chemical component after screening obtains corresponding CID and compiles
Number, it is numbered according to the CID and obtains the chemical component of Chinese materia medica preparation over the counter species and the relational file of human body protein；According to
STRING database obtains the interaction relationship file between human body protein；
Second relational file obtains module, will for obtaining the relational file of No. OMIM with gene according to omim database
The name translation of the gene obtains the id information of gene ENSG form at the id information of ENSG form；It will be from STRING data
The name translation of the human body protein obtained in library obtains the id information of human body protein ENSG form at the id information of ENSG form；
The id information of the id information of the gene ENSG form and human body protein ENSG form is subjected to screening matching, obtains human body protein
Between correlation and No. OMIM relationship file；
The chemical component of Chinese materia medica preparation over the counter species and the Relation acquisition module of corresponding disease, for according to the human body
Correlation between albumen and the file of No. OMIM relationship, the chemical component and human body protein of Chinese materia medica preparation over the counter species
Relational file and human body protein between interaction relationship file, construct Chinese materia medica preparation over the counter species chemical component-
Correlation-disease network of personal connections between human body protein obtains the chemical component and corresponding disease of Chinese materia medica preparation over the counter species
The relationship of disease；
Wherein, described No. OMIM, the first formatting chemical component and second formatting chemical component related to disease
Format it is identical.
The third aspect, the embodiment provides a kind of electronic equipment, comprising:
At least one processor；And
At least one processor being connect with processor communication, in which:
Memory is stored with the program instruction that can be executed by processor, and the instruction of processor caller is able to carry out first party
Chinese materia medica preparation over the counter is speciated provided by any possible implementation in the various possible implementations in face studies
Divide pathogenic analysis method.
Fourth aspect, the embodiment provides a kind of non-transient computer readable storage medium, non-transient calculating
Machine readable storage medium storing program for executing stores computer instruction, and computer instruction makes the various possible realization sides of computer execution first aspect
The pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component provided by any possible implementation in formula.
Chinese materia medica preparation over the counter species chemical component provided in an embodiment of the present invention pathogenic analysis method and equipment, pass through
Obtain the file of the correlation and No. OMIM relationship between human body protein, Chinese materia medica preparation over the counter species chemical component with
Interaction relationship file between the relational file and human body protein of human body protein constructs the change of Chinese materia medica preparation over the counter species
Study point-human body protein between correlation-disease network of personal connections, can analyze and predict that Chinese materia medica preparation over the counter is speciated
It studies point to the issuable adverse effect of human body cause illness.
Detailed description of the invention
In order to more clearly explain the embodiment of the invention or the technical proposal in the existing technology, to embodiment or will show below
There is attached drawing needed in technical description to be briefly described, it should be apparent that, the accompanying drawings in the following description is this hair
Bright some embodiments for those of ordinary skill in the art without creative efforts, can be with root
Other attached drawings are obtained according to these attached drawings.
Fig. 1 is the analysis method process that Chinese materia medica preparation over the counter species chemical component provided in an embodiment of the present invention is caused a disease
Figure；
Fig. 2 is the entity structure schematic diagram of electronic equipment provided in an embodiment of the present invention；
Fig. 3 be Liuwei Dihuang Wan over the counter species rheum emodin chemical component-human body protein provided in an embodiment of the present invention it
Between correlation-disease network diagram；
Fig. 4 is that the analytical equipment structure that Chinese materia medica preparation over the counter species chemical component provided in an embodiment of the present invention is caused a disease is shown
It is intended to.
Specific embodiment
In order to make the object, technical scheme and advantages of the embodiment of the invention clearer, below in conjunction with the embodiment of the present invention
In attached drawing, technical scheme in the embodiment of the invention is clearly and completely described, it is clear that described embodiment is
A part of the embodiment of the present invention, instead of all the embodiments.Based on the embodiments of the present invention, those of ordinary skill in the art
Every other embodiment obtained without making creative work, shall fall within the protection scope of the present invention.In addition,
Technical characteristic in each embodiment or single embodiment provided by the invention can mutual any combination, to form feasible skill
Art scheme, but must be based on can be realized by those of ordinary skill in the art, when the combination of technical solution occur it is mutual
Contradiction or when cannot achieve, it will be understood that the combination of this technical solution is not present, also not the present invention claims protection scope
Within.
The embodiment of the invention provides the analysis methods that a kind of Chinese materia medica preparation over the counter species chemical component is caused a disease, referring to figure
1, this method comprises:
101, obtain Chinese materia medica preparation over the counter species chemical component, by the Chinese materia medica preparation over the counter species chemistry at
Cellular obtains the first formatting chemical component；By the chemical component format of the SMILES format in STITCH database
Change, obtains the second formatting chemical component；The first formatting chemical component and the second formatting chemical component are gone
It screens again, the first formatting chemical component after screening obtains corresponding CID number, according in CID number acquisition
The chemical component of medicine preparation over the counter species and the relational file of human body protein；According to STRING database obtain human body protein it
Between interaction relationship file；
102, No. OMIM and the relational file of gene are obtained according to omim database, by the name translation of the gene at
The id information of ENSG form obtains the id information of gene ENSG form；By the human body protein obtained from STRING database
Name translation obtains the id information of human body protein ENSG form at the id information of ENSG form；By the gene ENSG form
Id information and the id information of human body protein ENSG form carry out screening matching, obtain correlation and OMIM between human body protein
Number relationship file；
103, according to file, the Chinese materia medica preparation over the counter of correlation and No. OMIM relationship between the human body protein
Interaction relationship file between the chemical component of species and the relational file of human body protein and human body protein constructs Chinese medicine system
Correlation-disease network of personal connections between chemical component-human body protein of agent over the counter species obtains the non-place of Chinese materia medica preparation
The relationship of the chemical component of square object kind and corresponding disease.
Wherein, described No. OMIM, the first formatting chemical component and second formatting chemical component related to disease
Format it is identical.
The pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component provided in an embodiment of the present invention, by obtaining people
Correlation between body protein and the file of No. OMIM relationship, the chemical component and human body egg of Chinese materia medica preparation over the counter species
Interaction relationship file between white relational file and human body protein, building Chinese materia medica preparation over the counter species chemistry at
Point-human body protein between correlation-disease network of personal connections, can analyze and predict that Chinese materia medica preparation over the counter is speciated and study
Divide to the issuable adverse effect of human body cause illness.
On the basis of the above embodiments, the Chinese materia medica preparation over the counter species chemical component provided in the embodiment of the present invention causes
The analysis method of disease, the chemical component for obtaining Chinese materia medica preparation over the counter species, comprising: to biotic component in Chinese materia medica preparation
DNA extracts, expands and high-flux sequence, analyzes the DNA after high-flux sequence, determines that Chinese materia medica preparation contains non-
The ingredient of prescription species, according to the ingredient for the over the counter species that the Chinese materia medica preparation contains, from corresponding traditional Chinese medicine data bank
Obtain the chemical component of Chinese materia medica preparation over the counter species.
On the basis of the above embodiments, the Chinese materia medica preparation over the counter species chemical component provided in the embodiment of the present invention causes
The analysis method of disease, the chemical component by the Chinese materia medica preparation over the counter species format, and obtain the first formatting chemistry
Ingredient, comprising: be standardized using chemical component of the Open Babel software to Chinese materia medica preparation over the counter species, obtain can
The chemical component of format；Wherein, the chemical component of the can format is the first formatting chemical component.
On the basis of the above embodiments, the Chinese materia medica preparation over the counter species chemical component provided in the embodiment of the present invention causes
Disease analysis method, the name translation by the gene at ENSG form id information, comprising: use Clone/Gene
IDconverter tool, by the name translation of the gene at the id information of ENSG form.
On the basis of the above embodiments, the Chinese materia medica preparation over the counter species chemical component provided in the embodiment of the present invention causes
The analysis method of disease, the name translation by the human body protein obtained from STRING database are believed at the ID of ENSG form
Breath, comprising: Clone/Gene IDconverter tool is used, by the title of the human body protein obtained from STRING database
It is converted into the id information of ENSG form.
On the basis of the above embodiments, the Chinese materia medica preparation over the counter species chemical component provided in the embodiment of the present invention causes
Disease analysis method, it is described building Chinese materia medica preparation over the counter species chemical component-human body protein between correlation-disease
Network of personal connections, comprising: by file, the Chinese materia medica preparation over the counter object of correlation and No. OMIM relationship between human body protein
Interaction relationship file between the chemical component of kind and the relational file and human body protein of human body protein inputs Cytoscape
Software constructs correlation-disease network of personal connections between chemical component-human body protein of Chinese materia medica preparation over the counter species.
On the basis of the above embodiments, the Chinese materia medica preparation over the counter species chemical component provided in the embodiment of the present invention causes
The analysis method of disease is also wrapped after the relationship of the chemical component for obtaining Chinese materia medica preparation over the counter species and corresponding disease
It includes: using chemical component-human body of Chinese materia medica preparation over the counter species described in the morbid-map assistant analysis in omim database
Correlation-disease network of personal connections between albumen further obtains the chemical component of Chinese materia medica preparation over the counter species and corresponding
The relationship of disease.
The optimized integration of each embodiment of the present invention is the processing that sequencing is carried out by the equipment with processor function
It realizes.Therefore engineering in practice, can be by the technical solution of each embodiment of the present invention and its function package at various moulds
Block.Based on this reality, on the basis of the various embodiments described above, the embodiment provides a kind of Chinese materia medica preparation is non-
The pathogenic analytical equipment of prescription species chemical component, the device are used to execute the Chinese materia medica preparation over the counter in above method embodiment
The pathogenic analysis method of species chemical component.Referring to fig. 2, which includes:
First relational file obtains module 201, for obtaining the chemical component of Chinese materia medica preparation over the counter species, in described
The chemical component of medicine preparation over the counter species formats, and obtains the first formatting chemical component；It will be in STITCH database
The chemical component of SMILES format formats, and obtains the second formatting chemical component；By it is described first format chemical component with
Second, which formats chemical component, carries out duplicate removal screening, and the first formatting chemical component after screening obtains corresponding CID and compiles
Number, it is numbered according to the CID and obtains the chemical component of Chinese materia medica preparation over the counter species and the relational file of human body protein；According to
STRING database obtains the interaction relationship file between human body protein；
Second relational file obtains module 202, for obtaining the relational file of No. OMIM with gene according to omim database,
By the name translation of the gene at the id information of ENSG form, the id information of gene ENSG form is obtained；It will be from STRING number
According to the name translation of the human body protein obtained in library at the id information of ENSG form, the ID letter of human body protein ENSG form is obtained
Breath；The id information of the id information of the gene ENSG form and human body protein ENSG form is subjected to screening matching, obtains human body
The file of correlation and No. OMIM relationship between albumen；
The chemical component of Chinese materia medica preparation over the counter species and the Relation acquisition module 203 of corresponding disease, for according to
Correlation between human body protein and the file of No. OMIM relationship, the chemical component and human body of Chinese materia medica preparation over the counter species
Interaction relationship file between the relational file and human body protein of albumen, building Chinese materia medica preparation over the counter species chemistry at
Point-human body protein between correlation-disease network of personal connections, obtain the chemical component of Chinese materia medica preparation over the counter species and corresponding
The relationship of disease；
Wherein, described No. OMIM, the first formatting chemical component and second formatting chemical component related to disease
Format it is identical.
The pathogenic analytical equipment of Chinese materia medica preparation over the counter species chemical component provided in an embodiment of the present invention, is closed using first
It is the chemical component and corresponding disease of file acquisition module, the second relational file acquisition module and Chinese materia medica preparation over the counter species
Relation acquisition module, by the non-place of file, Chinese materia medica preparation for obtaining the correlation between human body protein with No. OMIM relationship
Interaction relationship file between the chemical component of square object kind and the relational file of human body protein and human body protein constructs Chinese medicine
Correlation-disease network of personal connections between chemical component-human body protein of preparation over the counter species, can analyze and predict
Medicine preparation over the counter species chemical component is to the issuable adverse effect of human body cause illness.
In order to embody Spirit Essence of the invention through a step, in another embodiment of the present invention, it is with Liuwei Dihuang Wan
Example, is combined using each technical characteristic of foregoing individual embodiments, is made more specifically to technical solution of the present invention
It shows.It should be noted that the embodiment is used for the purpose of more clearly illustrating Spirit Essence of the invention, not to this hair
The limitation of bright technical solution, any technical solution for meeting the technical spirit essence embodied in the embodiment of the present invention, exists
Within the scope of protection of the patent of the present invention.
By taking Liuwei Dihuang Wan as an example:
1) according to pharmacopeia and high-flux sequence result of study (implementation steps are as follows: the genomic DNA of Liuwei Dihuang Wan carries out
It extracts and --- carries out PCR amplification --- carry out high-flux sequence to the segment that amplification obtains and construct library --- to DNA molecular to utilize
Species Structure analysis software analyzes sequencing data --- and determine the prescription species and over the counter species of Liuwei Dihuang Wan)
Prescription species (glutinous rehmannia, wine-prepared fructus corni, cortex moutan, Chinese yam, Poria cocos and rhizoma alismatis) and the over the counter species for obtaining Liuwei Dihuang Wan are (anti-
Wind category, Polygonum, Rumex, Cassia, Vigna and Dandelion).
2) from Chinese Traditional Chinese Medicine in Taiwan medicine data bank (chemical constituent format is mol2) and Chinese medicine integrated database (TCMID)
In (chemical constituent format be SMILES) obtain chemical constituent (116) contained by above-mentioned over the counter species, use OpenBabel
Software is standardized the data obtained, i.e., gained chemical constituent is converted to Canonical SMILES format, and
Result is handled afterwards, remove in format " H ,@, [,] ,/, ", obtain one it is simplified, without repeat, can unambiguously
Formatted file.
Wherein, TaiWan, China traditional Chinese medicine data bank provides the data of downloading medium-height grass drug compound for current whole world maximum
Library.Chinese medicine integrated database is to provide traditional Chinese medicine information and its integrated database with modern life science.
3) at the same time, by the chemical constituent of SMILES format in STITCH database equally handle for it is simplified, without weight
Multiple, can formatted file unambiguously, then matches Liuwei Dihuang Wan over the counter species chemical component with the database,
It is CID number 58 corresponding that Liuwei Dihuang Wan over the counter species chemical component is obtained after duplicate removal, and then can be according to number and number
The connection of small molecule Yu human body protein (about 2200) is established according to library information.
Wherein, STITCH database is the database for exploring chemical small molecule and protein interaction relationship.
4) interaction relationship between above-mentioned obtained human body protein is being obtained in STRING database.
Wherein, STRING database is the database for characterizing protein interaction relationship.
5) according to available No. OMIM of omim database and gene relationship respective file, Clone/Gene is utilized
Gene Name is converted to the id information more easily identified by this tool of IDconverter, at the same by STRING database
Protein information carry out " alias conversion " processing, after the ID Unified Form after the two conversion, matching by screening can be with
Obtain No. OMIM and human body protein correlation file, then therefrom search with Liuwei Dihuang Wan over the counter is speciated studies split-phase
The human body protein of pass, by screening matching available No. OMIM and human body protein correlation file；By preceding step
Analysis processing, has obtained the phase that over the counter species chemical component and human body protein are respectively obtained in STITCH and STRING database
Interaction file between interaction file and human body protein；It is constructed in Cytoscape software using these three files
" correlation-disease between Liuwei Dihuang Wan over the counter species chemical component-human body protein " network, and using the network and
The related disease information such as 1 (Liuwei Dihuang Wan of table of morbid-map result acquisition Liuwei Dihuang Wan over the counter species chemical component
The partial results of disease corresponding to over the counter species chemical component).These data can be at some extent as experimental verification
Theoretical basis.
Table 1
The overall network of building is parsed, overall network is shown in Fig. 3, includes: rheum emodin, hepatopathy (liver glycogen storage in Fig. 3
Product disease) target spot GYS2, tuberculosis (adenocarcinoma of lung) target spot ERBB2, tuberculosis (adenocarcinoma of lung) target spot PARK2, tuberculosis (adenocarcinoma of lung) target spot
EGFR, tuberculosis (cystic fibrosis tuberculosis) target spot TGFB1, nephrosis (POLYCYSTIC KIDNEY DISEASE) target spot PKD1, nephrosis (POLYCYSTIC KIDNEY DISEASE)
Target spot PKD2, tuberculosis (lung cancer) target spot RB1, Daucosterol, peimine, panaxydol and sickleleaf celery alcohol.Wherein, Hu Luo
Foretell some chemical properties that glucoside, peimine, panaxydol and sickleleaf celery alcohol are rheum emodin (over the counter species).By Fig. 3
In as it can be seen that small molecule rheum emodin (emodin) contained by Liuwei Dihuang Wan over the counter species and tuberculosis (adenocarcinoma of lung) target spot ERBB2 and
Tuberculosis (cystic fibrosis tuberculosis) target spot TGFB1 and hepatopathy (liver glycogen stores up disease) target spot GYS2 have interaction, prompt
Rheum emodin may be the reason of causing pulmonary disease to occur, thus network analysis result facilitate systematic screening small molecule with
The interactively and action pathway of target protein, to provide premise and foundation for next step experimental verification.From another angle
For, also there is pertinent literature research shows that rheum emodin (emodin) in Cassia can generate toxic action to liver, kidney and lung,
It matches with the prediction of the network analysis of the embodiment.The result demonstrates the network analysis method in prediction to a certain extent
Feasibility and reasonability in terms of the pathogenic influence of medicine preparation over the counter species chemical component.
Wherein, omim database is the database about human gene and genetic disease.
The method of the embodiment of the present invention is to rely on electronic equipment to realize, therefore it is necessary to do one to relevant electronic equipment
Lower introduction.Based on this purpose, the embodiment provides a kind of electronic equipment, as shown in figure 4, the electronic equipment includes:
At least one processor (processor) 401, communication interface (Communications Interface) 404, at least one
Memory (memory) 402 and communication bus 403, wherein at least one processor 401, communication interface 404, at least one is deposited
Reservoir 402 completes mutual communication by communication bus 403.At least one processor 401 can call at least one storage
Logical order in device 402, to execute following method: the chemical component of Chinese materia medica preparation over the counter species is obtained, by the Chinese medicine
The chemical component of preparation over the counter species formats, and obtains the first formatting chemical component；It will be in STITCH database
The chemical component of SMILES format formats, and obtains the second formatting chemical component；By it is described first format chemical component with
Second, which formats chemical component, carries out duplicate removal screening, and the first formatting chemical component after screening obtains corresponding CID and compiles
Number, it is numbered according to the CID and obtains the chemical component of Chinese materia medica preparation over the counter species and the relational file of human body protein；According to
STRING database obtains the interaction relationship file between human body protein；No. OMIM and base are obtained according to omim database
The relational file of cause obtains the id information of gene ENSG form by the name translation of the gene at the id information of ENSG form；
By the name translation of the human body protein obtained from STRING database at the id information of ENSG form, human body protein ENSG is obtained
The id information of form；The id information of the id information of the gene ENSG form and human body protein ENSG form is subjected to screening
Match, obtains the file of the correlation and No. OMIM relationship between human body protein；According to mutual between the human body protein
The file of relationship and No. OMIM relationship, the chemical component of Chinese materia medica preparation over the counter species and relational file and the people of human body protein
Interaction relationship file between body protein, construct Chinese materia medica preparation over the counter species chemical component-human body protein between
Correlation-disease network of personal connections obtains the chemical component of Chinese materia medica preparation over the counter species and the relationship of corresponding disease；Wherein,
Described No. OMIM related to disease, and the first formatting chemical component is identical as the second formatting format of chemical component.
In addition, the logical order in above-mentioned at least one processor 402 can be real by way of SFU software functional unit
Now and when sold or used as an independent product, it can store in a computer readable storage medium.Based in this way
Understanding, the technical solution of the present invention substantially portion of the part that contributes to existing technology or the technical solution in other words
Dividing can be embodied in the form of software products, which is stored in a storage medium, including several
Instruction is used so that a computer equipment (can be personal computer, server or the network equipment etc.) executes the present invention
The all or part of the steps of each embodiment the method.For example, the chemical component of Chinese materia medica preparation over the counter species is obtained,
The chemical component of the Chinese materia medica preparation over the counter species is formatted, the first formatting chemical component is obtained；By STITCH data
The chemical component of SMILES format in library formats, and obtains the second formatting chemical component；Chemistry is formatted by described first
Ingredient and second formats chemical component progress duplicate removal screening, and the first formatting chemical component after screening obtains accordingly
CID number numbers according to the CID and obtains the chemical component of Chinese materia medica preparation over the counter species and the relational file of human body protein；
The interaction relationship file between human body protein is obtained according to STRING database；No. OMIM is obtained according to omim database
The ID of gene ENSG form is obtained by the name translation of the gene at the ID information of ENSG form with the relational file of gene
Information；By the name translation of the human body protein obtained from STRING database at the id information of ENSG form, human body egg is obtained
The id information of white ENSG form；The id information of the gene ENSG form and the id information of human body protein ENSG form are sieved
Choosing matching obtains the file of the correlation and No. OMIM relationship between human body protein；According between the human body protein
File, the chemical component of Chinese materia medica preparation over the counter species and the relational file of human body protein of correlation and No. OMIM relationship
And the interaction relationship file between human body protein, construct Chinese materia medica preparation over the counter species chemical component-human body protein it
Between correlation-disease network of personal connections, obtain Chinese materia medica preparation over the counter species chemical component and corresponding disease relationship；Its
In, described No. OMIM is related to disease, and described first formats the format phase that chemical component formats chemical component with second
Together.And storage medium above-mentioned includes: USB flash disk, mobile hard disk, read-only memory (ROM, Read-Only Memory), deposits at random
The various media that can store program code such as access to memory (RAM, RandomAccess Memory), magnetic or disk.
The apparatus embodiments described above are merely exemplary, wherein described, unit can as illustrated by the separation member
It is physically separated with being or may not be, component shown as a unit may or may not be physics list
Member, it can it is in one place, or may be distributed over multiple network units.It can be selected according to the actual needs
In some or all of the modules achieve the purpose of the solution of this embodiment.Those of ordinary skill in the art are not paying creativeness
Labour in the case where, it can understand and implement.
Through the above description of the embodiments, those skilled in the art can be understood that each embodiment can
It realizes by means of software and necessary general hardware platform, naturally it is also possible to pass through hardware.Based on this understanding, on
Stating technical solution, substantially the part that contributes to existing technology can be embodied in the form of software products in other words, should
Computer software product may be stored in a computer readable storage medium, such as ROM/RAM, magnetic disk, CD, including several fingers
It enables and using so that a computer equipment (can be personal computer, server or the network equipment etc.) executes each implementation
Method described in certain parts of example or embodiment.
Finally, it should be noted that the above embodiments are merely illustrative of the technical solutions of the present invention, rather than its limitations；Although
Present invention has been described in detail with reference to the aforementioned embodiments, those skilled in the art should understand that: it still may be used
To modify the technical solutions described in the foregoing embodiments or equivalent replacement of some of the technical features；
And these are modified or replaceed, technical solution of various embodiments of the present invention that it does not separate the essence of the corresponding technical solution spirit and
Range.
Claims (10)
1. a kind of pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component characterized by comprising
The chemical component for obtaining Chinese materia medica preparation over the counter species, by the chemical component format of the Chinese materia medica preparation over the counter species
Change, obtains the first formatting chemical component；The chemical component of SMILES format in STITCH database is formatted, obtains the
Two format chemical component；Chemical component, which is formatted, by described first formats chemical component progress duplicate removal screening, warp with second
The first formatting chemical component after crossing screening obtains corresponding CID number, is numbered according to the CID and obtains the non-place of Chinese materia medica preparation
The chemical component of square object kind and the relational file of human body protein；The phase interaction between human body protein is obtained according to STRING database
Use relational file；
The relational file that No. OMIM with gene are obtained according to omim database, by the name translation of the gene at ENSG form
Id information obtains the id information of gene ENSG form；By the name translation of the human body protein obtained from STRING database at
The id information of ENSG form obtains the id information of human body protein ENSG form；By the id information of the gene ENSG form and people
The id information of body protein ENSG form carries out screening matching, the correlation and No. OMIM relationship between acquisition human body protein
File；
According to the change of the file, Chinese materia medica preparation over the counter species of correlation and No. OMIM relationship between the human body protein
The interaction relationship file point between the relational file and human body protein of human body protein is studied, Chinese materia medica preparation over the counter is constructed
Correlation-disease network of personal connections between chemical component-human body protein of species obtains the change of Chinese materia medica preparation over the counter species
Study the relationship point with corresponding disease；
Wherein, described No. OMIM, lattice that the first formatting chemical component with second format chemical component related to disease
Formula is identical.
2. the pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component according to claim 1, which is characterized in that
The chemical component for obtaining Chinese materia medica preparation over the counter species, comprising:
The DNA of biotic component in Chinese materia medica preparation is extracted, is expanded and high-flux sequence, to the DNA after high-flux sequence into
Row analysis, determines the ingredient for the over the counter species that Chinese materia medica preparation contains, the over the counter species contained according to the Chinese materia medica preparation
Ingredient obtains the chemical component of Chinese materia medica preparation over the counter species from corresponding traditional Chinese medicine data bank.
3. the pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component according to claim 1, which is characterized in that
The chemical component by the Chinese materia medica preparation over the counter species formats, and obtains the first formatting chemical component, comprising:
It is standardized using chemical component of the Open Babel software to Chinese materia medica preparation over the counter species, obtains can format
Chemical component；
Wherein, the chemical component of the can format is the first formatting chemical component.
4. the pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component according to claim 1, which is characterized in that
The name translation by the gene at ENSG form id information, comprising:
Using Clone/Gene IDconverter tool, by the name translation of the gene at the id information of ENSG form.
5. the pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component according to claim 1, which is characterized in that
The name translation by the human body protein obtained from STRING database at ENSG form id information, comprising:
Using Clone/Gene IDconverter tool, by the name translation of the human body protein obtained from STRING database
At the id information of ENSG form.
6. the pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component according to claim 1, which is characterized in that
Correlation-disease network of personal connections between chemical component-human body protein of the building Chinese materia medica preparation over the counter species, packet
It includes:
By the chemical component of the file of correlation and No. OMIM relationship between human body protein, Chinese materia medica preparation over the counter species
Interaction relationship file between the relational file and human body protein of human body protein inputs Cytoscape software, in building
Correlation-disease network of personal connections between chemical component-human body protein of medicine preparation over the counter species.
7. the pathogenic analysis method of Chinese materia medica preparation over the counter species chemical component according to claim 1, which is characterized in that
After the relationship of the chemical component for obtaining Chinese materia medica preparation over the counter species and corresponding disease, further includes:
Using chemical component-human body of Chinese materia medica preparation over the counter species described in the morbid-map assistant analysis in omim database
Correlation-disease network of personal connections between albumen further obtains the chemical component of Chinese materia medica preparation over the counter species and corresponding
The relationship of disease.
8. a kind of pathogenic analytical equipment of Chinese materia medica preparation over the counter species chemical component characterized by comprising
First relational file obtains module, for obtaining the chemical component of Chinese materia medica preparation over the counter species, by the Chinese materia medica preparation
The chemical component of over the counter species formats, and obtains the first formatting chemical component；By the SMILES lattice in STITCH database
The chemical component of formula formats, and obtains the second formatting chemical component；Chemical component and the second format are formatted by described first
Change chemical component and carry out duplicate removal screening, the first formatting chemical component after screening obtains corresponding CID number, according to institute
It states CID number and obtains the chemical component of Chinese materia medica preparation over the counter species and the relational file of human body protein；According to STRING data
Library obtains the interaction relationship file between human body protein；
Second relational file obtains module, will be described for obtaining the relational file of No. OMIM with gene according to omim database
The name translation of gene obtains the id information of gene ENSG form at the id information of ENSG form；It will be from STRING database
The name translation of the human body protein of acquisition obtains the id information of human body protein ENSG form at the id information of ENSG form；By institute
The id information of the id information and human body protein ENSG form of stating gene ENSG form carries out screening matching, obtains between human body protein
Correlation and No. OMIM relationship file；
The chemical component of Chinese materia medica preparation over the counter species and the Relation acquisition module of corresponding disease, for according to the human body protein
Between correlation and No. OMIM relationship file, the chemical component of Chinese materia medica preparation over the counter species and the pass of human body protein
It is the interaction relationship file between file and human body protein, constructs chemical component-human body of Chinese materia medica preparation over the counter species
Correlation-disease network of personal connections between albumen obtains the chemical component and corresponding disease of Chinese materia medica preparation over the counter species
Relationship；
Wherein, described No. OMIM, lattice that the first formatting chemical component with second format chemical component related to disease
Formula is identical.
9. a kind of electronic equipment characterized by comprising
At least one processor, at least one processor, communication interface and bus；Wherein,
The processor, memory, communication interface complete mutual communication by the bus；
The memory is stored with the program instruction that can be executed by the processor, and the processor calls described program instruction,
To execute method as described in any one of claim 1 to 7.
10. a kind of non-transient computer readable storage medium, which is characterized in that the non-transient computer readable storage medium is deposited
Computer instruction is stored up, the computer instruction makes the computer execute the method as described in any one of claims 1 to 7.
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| CN110890136A (en) * | 2019-11-13 | 2020-03-17 | 安徽中医药大学 | Traditional Chinese medicine pharmacological analysis method |
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