Compound analysis system

Abstract

Provided is a compound analysis system (1) for analyzing a compound having a basic structure in which a substance is bonded to each of one or more bonding sites of a backbone having one or more bonding sites, the compound analysis system (1) comprising: a compound database (6) that holds information on backbones of known compounds and information on candidates for substances that bond to each of the one or more bonding sites of the backbone of each of the known compounds; a data extraction unit (8) configured so as to identify an object backbone, which is a backbone to be analyzed, on the basis of information input by a user, and to extract, from the compound database (6), candidates for substances that bond to each of the one or more bonding sites of the object backbone; and an information creation unit (10) configured so as to use the information extracted from the compound database (6) by the data extraction unit (8) to comprehensively create information about a compound part generated by each combination of candidates for substances that bond to each of the one or more bonding sites while comprehensively changing a combination of candidates for substances that bond to each of the one or more bonding sites of the object backbone, thereby creating compound information that includes the compound having the object backbone.

Description

Compound Analysis System

[0001] The present invention relates to a compound analysis system.

[0002] Mass spectrometry data, such as mass spectra obtained by analyzing a sample with a mass spectrometer, indicates the masses of compounds present in the sample. For example, in the field of forensic science, such mass spectrometry data can be used to search for compounds in the sample that have the same mass as a specific compound, such as a dangerous drug.

[0003] In addition, in pharmaceutical development, the search for metabolites is essential in metabolic testing, and high-resolution mass spectrometers are used to comprehensively search for metabolites or to infer and search for similar compounds based on the structure of the active pharmaceutical ingredient.

[0004] A compound such as a synthetic drug has a backbone having one or more bonding sites, and a CH bond at each bonding site. ３ They have a basic structure in which substances such as , H, Cl, and O are bonded. Among dangerous drugs, there are "diverse variations with the same pharmacological action" that have the same backbone but have replaced the substances that bind to the bonds of that backbone, and these variants are called designer drugs. Because of the existence of such designer drugs, even if you try to analyze and detect a specific compound by specifying its mass using a mass spectrometer, designer drugs that have a slightly different structure from the target compound cannot be detected because of the different mass, making them difficult to detect.

[0005] If we identify the variations in designer drug modifications by considering what substances can bind to each bond in the backbone, and then specify the mass of the compound for each variation and detect it using a mass spectrometer, it will be possible to detect dangerous drugs. However, if there are many sites to which substances bind (hereinafter referred to as bonds) and many types of substances that can bind to each bond, the number of variations in designer drug modifications will be enormous, making it difficult to create information that covers all of these variations.

[0006] The present invention has been made in view of the above problems, and aims to make it possible to easily create information covering a large number of compounds having a common backbone.

[0007] The compound analyzing system according to the present invention is a compound analyzing system for analyzing compounds having a basic structure in which a backbone has one or more bonding sites and a substance is bonded to each of the one or more bonding sites, and includes: a compound database for retaining information on the backbone of known compounds and information on candidate substances that bind to each of the one or more bonding sites of the backbone of each of the known compounds; a data extraction unit configured to identify a target backbone that is an analysis target based on information input by a user, and extract from the compound database candidate substances that bind to each of the one or more bonding sites of the target backbone; and an information creation unit configured to use the information extracted from the compound database by the data extraction unit to comprehensively change combinations of candidate substances that bind to each of the one or more bonding sites of the target backbone, and to comprehensively create information on compounds generated for each combination of candidate substances that bind to each of the one or more bonding sites, thereby creating comprehensive compound information on compounds having the target backbone.

[0008] According to the compound analyzing system of the present invention, when a user inputs information about a known compound, the target backbone to be analyzed is identified, and information about candidate substances that can bind to each of the binding sites of the target backbone is extracted from a compound database. The combinations of candidate substances that bind to each binding site of the target backbone are comprehensively changed, and comprehensive information such as the compositional formula of compounds formed by each combination of candidate substances that bind to each binding site is created. This creates comprehensive information about compounds that have the target backbone, making it easy to create comprehensive information about a large number of compounds that have a common backbone (target backbone).

[0009] 1 is a schematic configuration diagram showing an embodiment of a compound analyzing system; FIG. 2 is an example of a compound trunk; FIG. 3 is an example of a compound list; FIG. 4 is a flowchart showing an example of a compound information creation operation in the same embodiment; and FIG. 5 is a flowchart showing an example of screening in the same embodiment.

[0010] An embodiment of a compound analyzing system according to the present invention will be described below with reference to the drawings.

[0011] 1, a compound analyzing system 1 includes an information processing device 2 and a display 4. The information processing device 2 is realized by installing a dedicated computer program in a computer device such as a PC (personal computer) equipped with a CPU (central processing unit), an information storage device, etc. The display 4 is electrically connected to the information processing device 2 and displays information transmitted from the information processing device 2.

[0012] The information processing device 2 includes a compound database 6, a data extraction unit 8, an information creation unit 10, an information presentation unit 12, and a screening unit 14. The compound database 6 is a function realized by a partial storage area of ​​an information storage device of the information processing device 2. The data extraction unit 8, the information creation unit 10, the information presentation unit 12, and the screening unit 14 are functions realized by a CPU executing a predetermined computer program.

[0013] The compound database 6 stores information about the basic structures of known compounds. Known compounds here are compounds that have a backbone with bonding sites for bonding substances at one or more locations, and have a basic structure in which substances are bonded to each bonding site of the backbone. Even if the substances bonded to the backbone vary, compounds with a common backbone have similar chemical effects. Changing the combination of substances bonded to each bonding site results in compounds (similar compounds) that have the same chemical effect but different compositional formulas (masses) and structures. The compound database 6 stores information such as the compositional formulas and / or structures of the backbone of such known compounds, and the compositional formulas of candidate substances that may be bonded to each bonding site of the backbone.

[0014] For example, benzodiazepine drugs have four bonds R １ ~R ４ The trunk has four connecting parts R １ ~R ４The binding site R is formed by a substance that binds to each of the above. １ ~R ４ Various substances can be bound to each of the binding sites R １ CH ３ , H, and the bonding portion R ２ Substances such as O can be bonded to the bonded portion R ３ Substances such as Cl, F, and Br can be bonded to the bonding site R ４ No to ２ , Cl, F, Br, etc. can be bonded to each bond R １ ~R ４ A combination of substances that bind to [R １ :R ２ :R ３ :R ４ ]=[CH ３ :O:Cl:NO ２ ], etc.) can be changed to produce compounds with various compositional formulas and structures.

[0015] Returning to FIG. 1 , the data extraction unit 8 is configured to identify a trunk to be analyzed (target trunk) from among the trunks held in the compound database 6 based on information input by the user, and to extract information about candidate substances that bind to each bond of the identified target trunk from the compound database 6. Information input by the user includes the compositional formula of a known compound, the compositional formula of a trunk of a known compound, etc. When the user inputs the compositional formula of a known compound, the data extraction unit 8 searches the compound database 6 for information about a compound having the input compositional formula, and extracts information about the trunk of the compound and candidate substances that bind to each bond of the trunk from the compound database 6.

[0016] The information creation unit 10 is configured to use the information extracted by the data extraction unit 8 to comprehensively change the combinations of substances to be bound to each bond in the target backbone among the candidates, and generate compositional formulas and structural formulas of compounds formed by each combination, thereby creating compound information that covers all similar compounds. The structural formula indicates what substances are bound to each bond in the backbone, and may include identification information for each bond in the target backbone (R1 to R4 in FIG. 2 ) and information on the substances bound to each bond. The information on the substances bound to each bond may be the compositional formula of the substance, a symbol indicating the substance, or the like.

[0017] The information creation unit 10 can correlate the compositional formulas and structural formulas of compounds formed by each combination. Among the compounds generated by the information creation unit 10, there may be compounds that have the same compositional formula but different structures, and therefore compounds that have different structural formulas but are related to the same compositional formula may exist. The information creation unit 10 can aggregate such compounds related to the same compositional formula into a common compositional formula as isomers. Examples of compound information generated by the information creation unit 10 include a compound list that lists the compositional formulas of all similar compounds and the structural formulas of compounds related to each compositional formula. If isomers exist, the isomers can be displayed in the compound list aggregated into a single compositional formula. In this case, the compound list may also indicate the number of isomers of each compositional formula.

[0018] FIG. 3 shows a portion of the compound list created by the information creation unit 10. The leftmost column of the compound list in FIG. 3 lists the compositional formulas of compounds generated by changing the combination of substances bound to each bond of the target backbone. The column to the right of the compositional formula column shows the number of isomers, or the number of compounds with different structures that have each compositional formula. The column to the right of that shows the structural formulas of each compound aggregated in each compositional formula. For example, the sixth row from the top of the compound list shows three compounds with the compositional formula "C19H22N2O2F" (number of isomers = 3), and the structural formulas of each compound are "R1(A)R2(J)R4(Y)R5(A)," "R1(B)R2(I)R4(Y)R5(A)," and "R1(B)R4(Y)R5(A)." R1, R2, R3, R4, and R5 are identifying information indicating each bond site in the backbone, and A, B, I, J, and Y are symbols indicating substances that bind to each bond site (for example, A=CH ３ etc.).

[0019] The information presenting unit 12 is configured to present compound information such as a compound list created by the information creating unit 10 to the user by displaying it on the display 4 .

[0020] The screening unit 14 has a function of searching for compounds having a target backbone in a sample by applying the compound information created by the information creation unit 10 to mass analysis data obtained by analyzing a sample with a mass spectrometer. Mass spectra are examples of mass analysis data to which the compound information can be applied. Information on the masses of all similar compounds can be extracted from the composition formula of each compound included in the compound information created by the information creation unit 10. By applying information on the mass of each compound to mass analysis data such as mass spectra, it is possible to search for compounds having the same mass as a compound having a target backbone in a sample.

[0021] An example of the operation for creating compound information will now be described with reference to the flowchart of FIG. 4 together with FIG.

[0022] First, the user inputs information about a compound to be analyzed into the information processing device 2 (step 101). The data extraction unit 8 identifies the target backbone based on the information input by the user (step 102), and extracts information about the target backbone (the positions of the binding sites, and what substances can bind to each binding site) from the compound database 6 (step 103).

[0023] The information creation unit 10 uses the information extracted by the data extraction unit 8 to select substances to be bound to each bond of the target backbone from among candidate substances that can be bound to each bond (step 104), and generates compositional formulas and structural formulas of compounds obtained by binding the selected candidate substances to each bond (step 105). The information creation unit 10 repeats the operations of steps 104 and 105 until all patterns of combinations of substances to be bound to each bond of the target backbone are covered (step 106), thereby creating a compound list that covers the compositional formulas and structural formulas of all compounds having the target backbone (step 107). Once the information creation unit 10 has created the compound list, the information presentation unit 12 displays the created compound list on the display 4 (step 108).

[0024] Next, the operation of compound screening for searching for compounds having a target backbone in a sample will be described with reference to the flowchart of Fig. 5 along with Fig. 1. Here, the description will be given on the assumption that one or more compound lists and one or more mass analysis data created by the information creation unit 10 exist in the information processing device 2.

[0025] When a user specifies a compound list and mass analysis data to be subjected to compound screening (step 201), the screening unit 14 extracts mass information for each compound from the compositional formula of the compounds listed in the target compound list (step 202), applies the extracted mass information for each compound to the target mass analysis data, and searches the mass analysis data for compounds whose masses match those of each compound in the compound list (step 203). If the search results in the presence of a compound in the mass analysis data whose mass matches that of a compound in the compound list, the screening unit 14 extracts information such as the compositional formula and / or structural formula of the compound with the matching mass from the compound list, and the information presentation unit 12 displays information on the extracted compound on the display 4 (step 204).

[0026] The above-described embodiment is merely one example of the compound analyzing system according to the present invention. The compound analyzing system according to the present invention may be embodied as follows.

[0027] One embodiment of the compound analyzing system according to the present invention is a compound analyzing system for analyzing compounds having a basic structure in which a backbone has one or more binding sites and a substance is bound to each of the one or more binding sites, the system comprising: a compound database for retaining information on the backbone of known compounds and information on candidate substances that bind to each of the one or more binding sites of the backbone of each of the known compounds; a data extraction unit configured to identify a target backbone that is an analysis target based on information input by a user, and extract from the compound database candidate substances that bind to each of the one or more binding sites of the target backbone; and an information creation unit configured to use the information extracted from the compound database by the data extraction unit to comprehensively change combinations of candidate substances that bind to each of the one or more binding sites of the target backbone, and to comprehensively create information on compounds generated for each combination of candidate substances that bind to each of the one or more binding sites, thereby creating comprehensive compound information on compounds having the target backbone.

[0028] In a specific aspect of the above embodiment, the compound information includes a composition formula of each compound having the target backbone.

[0029] In a first aspect of the above specific embodiment, the compound information includes, for each compound having the target backbone, a structural formula indicating what substances are bound to each of the one or more binding sites of the target backbone, and the information creation unit is configured to associate the compositional formula and the structural formula of the same compound with each other.

[0030] In the first aspect, the structural formula can include identification information indicating each of the one or more binding portions of the backbone, and information on substances bound to each of the one or more binding portions.

[0031] In the first aspect, the information creation unit may be configured to create, as the compound information, a compound list showing a list of compositional formulas of compounds having the target backbone, in a state where compounds associated with the same compositional formula are aggregated into one compositional formula, and showing structural formulas of compounds associated with each compositional formula.

[0032] In addition, in a second aspect of the above specific embodiment, a screening unit is provided that is configured to search for compounds having the target backbone in the sample by applying mass information of each compound determined from the composition formula to mass analysis data acquired by a mass analyzer for the sample.

[0033] REFERENCE SIGNS LIST 1 Compound analysis system 2 Information processing device 4 Display 6 Compound database 8 Data extraction unit 10 Information creation unit 12 Information presentation unit 14 Screening unit

Claims

1. A compound analysis system for analyzing designer drugs having a basic structure in which a backbone has one or more binding sites and substances are bound to each of the one or more binding sites, An information processing device and a display, The information processing device includes: an information storage device for storing a compound database that holds information on the backbones of known compounds and information on candidate substances that bind to each of the one or more binding sites of the backbones of each of the known compounds; Accepting information input by a user, and identifying a target core compound that is a core compound to be analyzed from the compound database based on the information; extracting from the compound database candidate substances that bind to each of the one or more binding sites of the target backbone; using the information extracted from the compound database by the data extraction unit, comprehensively changing combinations of candidate substances that bind to each of the one or more binding sites of the target backbone, and creating compound information generated for each combination of candidate substances that bind to each of the one or more binding sites; A compound analysis system that displays the compound information on the display.

2. 2. The compound analysis system according to claim 1, wherein the compound information includes a composition formula of each compound having the target backbone.

3. the compound information includes, for each compound having the target backbone, a structural formula indicating what substances are bound to each of the one or more binding sites of the target backbone; The compound analysis system according to claim 2 , wherein the information processing device is configured to associate a composition formula and a structural formula of the same compound with each other.

4. The compound analysis system according to claim 3 , wherein the structural formula includes identification information indicating each of the one or more binding sites of the backbone, and information on substances bound to each of the one or more binding sites.

5. 4. The compound analyzing system according to claim 3, wherein the information processing device is configured to display, as the compound information, a list of compositional formulas of compounds having the target backbone, with compounds associated with the same compositional formula aggregated into one compositional formula, and to create a compound list showing structural formulas of compounds associated with each compositional formula.

6. The compound analysis system described in Claim 2, wherein the information processing device is configured to search for compounds having the target backbone in the mass analysis data by applying mass information of each compound obtained from the composition formula to mass analysis data obtained by a mass spectrometer for a sample.