EP3055804A1 - System for determining a suitability of an active ingredient to be applied transdermally or transmucosally, and corresponding method - Google Patents
System for determining a suitability of an active ingredient to be applied transdermally or transmucosally, and corresponding methodInfo
- Publication number
- EP3055804A1 EP3055804A1 EP15706033.6A EP15706033A EP3055804A1 EP 3055804 A1 EP3055804 A1 EP 3055804A1 EP 15706033 A EP15706033 A EP 15706033A EP 3055804 A1 EP3055804 A1 EP 3055804A1
- Authority
- EP
- European Patent Office
- Prior art keywords
- indication
- active substance
- suitability
- value
- dose
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Ceased
Links
Classifications
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/50—Molecular design, e.g. of drugs
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/60—In silico combinatorial chemistry
- G16C20/64—Screening of libraries
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
- G16B35/00—ICT specially adapted for in silico combinatorial libraries of nucleic acids, proteins or peptides
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/60—In silico combinatorial chemistry
Definitions
- the invention relates to a system for determining the suitability of an active substance for transdermal and / or transmucosal administration.
- transdermal administration of active substances is known.
- the most well-known example is the nicotine patch. This is glued to the skin and releases the active ingredient controlled, which is then absorbed through the skin.
- the drug enters the blood vessel system without prematurely breaking down in the gastrointestinal tract or liver.
- transdermal therapeutic system is also used synonymously.
- transmucosa the application or administration of active ingredients via the mucous membranes
- transmucosal application is the lozenge, which is taken orally, but not swallowed, but left in the mouth and dissolve there.
- Transmucosal therapeutic systems are preferably used when the area of action of the drug in the mouth-smoking room is located (for example, local anesthetics and anti-inflammatory), or the drug is to enter the bloodstream directly through the oral mucosa.
- the latter has two advantages. On the one hand, the drug enters the bloodstream very quickly, on the other hand it can bypass the portal venous system of the liver. In research, it is a particular problem to predict whether a particular drug can be administered transdermally and / or transmucosally. Often, extensive clinical studies are needed to determine that for a particular application, a transdermal or transmucosal
- the present invention has the object to provide an improved system for determining a suitability of an active substance for transdermal or transmucosal application.
- the object is achieved by a system for determining the suitability of an active substance for transdermal or transmucosal administration, the system comprising:
- At least one input device for inputting at least one name of an active substance
- Database for storing a plurality of data at least
- a particular advantage of this system is that the suitability in a simple manner by means of a data processing device, namely the
- Calculation unit can be calculated.
- a prediction of the suitability of a particular drug for the transdermal or mucosal Application should not replace the clinical study.
- an advantage of the system according to the invention is that candidates which are wholly unsuitable for a corresponding application can be identified early.
- the arithmetic unit is configured to
- a particularly weighted averaging is to take place via the multiplicity of characteristic numbers. For example, at least four or six or eight or ten measures may be averaged to indicate the suitability of a particular drug for transdermal or transmucosal application. This multitude of parameters leads to a robust and meaningful result.
- the arithmetic unit may be configured to include the / a code below
- Fat solubility of the active ingredient in particular the Log P value
- permeability rate at least one indication of skin permeability and / or in vitro permeability (e.g., permeability rate);
- At least some of the measures may be a selection of numbers from the set of integers.
- this index can be integer, so that simple and meaningful results arise.
- the codes are a selection of integer numbers within a given interval.
- this amount has a relatively low cardinality. For example, less than 15 elements or fewer than 10 elements or fewer than 7 elements may be included in this amount.
- the set comprises the following (characteristic) numbers ⁇ -3, -2, -1, 0, 1, 2, 3 ⁇ , in a further embodiment the (identification) numbers ⁇ -5, -4, - 3, -2, -1, 0, 1, 2, 3, 4, 5 ⁇ , but also ⁇ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ⁇ .
- comma numbers for example, with an accuracy of a Nachkommerstelle can be used as codes.
- the arithmetic unit may be adapted to calculate the suitability of the active ingredient
- weighted averaging is preferably carried out via the key figures.
- the structural formula and / or the bioavailability or the dose can be taken into particular account in the result with regard to the transdermal and / or transmucosal suitability.
- the associated ratios up to a maximum of 30% of Affect results.
- the arithmetic unit may be adapted to calculate the suitability of the active ingredient
- this weighting is within the range of 3-10% per metric. This weighting can lead to a particularly efficient calculation.
- the database may include mapping tables for mapping individual indications to measures.
- the mapping tables may specify intervals when a particular indication is associated with a particular measure. There can be mapping tables for
- - at least one dose indication is stored on metrics in the database.
- mapping table that provides mappings to corresponding metrics for multiple indications.
- the system may comprise at least one measuring device for determining the molecular weight and / or the acid strength and / or the water solubility and / or the melting point.
- the system can determine some of the parameters independently and in determining the suitability of the drug for transdermal or transmucosal application
- the stated object is further achieved by a method for determining a suitability of an active substance according to claim 9.
- the object is achieved by a method for determining a suitability of an active substance for transdermal or transmucosal administration, the method comprising the following steps;
- these steps are performed by the system already described. There are similar advantages as those already in the
- the data considered in the method may include: at least one indication of the structural formula of the active substance, in particular the molecular weight;
- the method comprises a step of reading at least one code from a database.
- This key figure can be under
- the database provides intervals to map the information to specific metrics.
- the method may include a step of comparing the weighted means to a threshold. Preferably, this comparison leads to a particular active substance being considered suitable or not suitable for transdermal or transmucosal application. In one embodiment, a particular drug is considered to be suitable for transdermal or transmucosal application if the weighted average is greater than a threshold, in particular greater than 0 or 1.
- the task can be further enhanced by a computer-readable medium
- Instructions for implementing one of the described methods are solved.
- the instructions are meant to be run on a computer.
- FIG. 1 shows a system for determining a suitability of an active substance for transdermal application
- Fig. 2 is a mapping table for mapping a parameter of
- the system includes an input device 101 for inputting at least one designation of an active substance.
- Input means 101 may further be suitable for giving details of the structural formula of the active ingredient, the acid strength, the melting point, the
- the system 100 further includes a computing unit 102 which processes the input data and other data stored, for example, in a database 110 to determine the suitability of the drug for transdermal application.
- An output device 103 of the system 100 may display the results or prompt a user to make input. For example, the user may be asked to provide information regarding the above parameters.
- Database 110 stored and can be retrieved, for example, by entering the name of the drug.
- the system 100 has a measuring device 104, which detects at least some of the information already mentioned and can provide it for further processing by the computing unit 102.
- this may be a device for determining the melting point, a
- Spectral analysis device and similar devices act. After a collection of the information by the arithmetic unit 102, these are mapped in one embodiment to metrics. A corresponding mapping can be made by a calculation rule.
- the computing unit 102 uses the database 110 to make a suitable mapping.
- an indication of the half-life may be used to obtain an associated one of a half-life mapping table III stored in the database 110
- the half-life mapping table 111 is constructed to have two columns, the first column having the parameter value of
- the arithmetic unit 102 would associate it with the code 3 by means of the half-life mapping table III.
- the key figure for the structural formula can play a prominent role in the calculation of the overall result at around 20% and the daily dose at around 15%.
- a slightly lower weighting for example, about 10%
- Weighting (eg 5%) may take into account measures indicating half-life, water solubility and metabolism.
- Nicotine has a molecular weight of 62 g / mol, the melting point is -79 ° C and the pKA value is 8.9.
- the half-life of nicotine is between 1 and 6 h, with a log P value of 1.17 being calculated.
- the required daily dose is usually between 7 and 21 mg, assuming an oral dose of 20-45%.
- a weighted average of about 2.4 is thus positive, indicating that a particular active ingredient, nicotine in the example, is suitable for transdermal application.
- a weighted average greater than the threshold value 2 in this exemplary embodiment shows that a very suitable active substance is present here.
- the method according to the invention leads to a weighted average of about -1 when evaluating the active ingredient enalapril.
- the described method is partially or completely implemented by the computing unit 102.
- the described system can also be used to determine the suitability of a particular drug for transmucosal application.
Abstract
Description
Claims
Priority Applications (1)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
EP15706033.6A EP3055804A1 (en) | 2014-02-25 | 2015-02-24 | System for determining a suitability of an active ingredient to be applied transdermally or transmucosally, and corresponding method |
Applications Claiming Priority (3)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
EP14156479.9A EP2911075A1 (en) | 2014-02-25 | 2014-02-25 | System for determining a suitability of an agent for transdermal or transmucosal application and corresponding method |
PCT/EP2015/053851 WO2015128330A1 (en) | 2014-02-25 | 2015-02-24 | System for determining a suitability of an active ingredient to be applied transdermally or transmucosally, and corresponding method |
EP15706033.6A EP3055804A1 (en) | 2014-02-25 | 2015-02-24 | System for determining a suitability of an active ingredient to be applied transdermally or transmucosally, and corresponding method |
Publications (1)
Publication Number | Publication Date |
---|---|
EP3055804A1 true EP3055804A1 (en) | 2016-08-17 |
Family
ID=50189510
Family Applications (2)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
EP14156479.9A Withdrawn EP2911075A1 (en) | 2014-02-25 | 2014-02-25 | System for determining a suitability of an agent for transdermal or transmucosal application and corresponding method |
EP15706033.6A Ceased EP3055804A1 (en) | 2014-02-25 | 2015-02-24 | System for determining a suitability of an active ingredient to be applied transdermally or transmucosally, and corresponding method |
Family Applications Before (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
EP14156479.9A Withdrawn EP2911075A1 (en) | 2014-02-25 | 2014-02-25 | System for determining a suitability of an agent for transdermal or transmucosal application and corresponding method |
Country Status (7)
Country | Link |
---|---|
US (2) | US20170046504A1 (en) |
EP (2) | EP2911075A1 (en) |
JP (1) | JP2017514187A (en) |
CN (1) | CN105917340A (en) |
CA (1) | CA2929295A1 (en) |
HK (1) | HK1222017A1 (en) |
WO (1) | WO2015128330A1 (en) |
Families Citing this family (1)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
CN109886411B (en) * | 2019-02-25 | 2021-05-07 | 浙江远图互联科技股份有限公司 | Rule base representation and inference method of pressure injury clinical decision system |
Family Cites Families (8)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US5047158A (en) * | 1987-04-08 | 1991-09-10 | Exxon Chemical Patents Inc. | Olefinic hydrocarbon modification with sulfur imides |
US20020035459A1 (en) * | 1998-09-14 | 2002-03-21 | George M. Grass | Pharmacokinetic-based drug design tool and method |
US7996156B2 (en) * | 2002-03-07 | 2011-08-09 | The United States Of America As Represented By The Secretary, Department Of Health And Human Services | Methods for predicting properties of molecules |
US20040265909A1 (en) * | 2003-04-11 | 2004-12-30 | Jeff Blaney | Compound libraries and methods for drug discovery |
WO2006091297A2 (en) * | 2005-02-23 | 2006-08-31 | The Regents Of The University Of California | Molecules to enhance percutaneous delivery and methods for discovery therefor |
US7774334B2 (en) * | 2006-11-27 | 2010-08-10 | Sony Ericsson Mobile Communications Ab | Adaptive databases |
WO2010004873A1 (en) * | 2008-07-08 | 2010-01-14 | アルプス電気株式会社 | Azimuth calculation device and azimuth calculation method |
EP2951579B1 (en) * | 2013-01-31 | 2024-04-24 | Codexis, Inc. | Methods, systems, and software for identifying bio-molecules using models of multiplicative form |
-
2014
- 2014-02-25 EP EP14156479.9A patent/EP2911075A1/en not_active Withdrawn
-
2015
- 2015-02-24 WO PCT/EP2015/053851 patent/WO2015128330A1/en active Application Filing
- 2015-02-24 US US15/118,757 patent/US20170046504A1/en not_active Abandoned
- 2015-02-24 EP EP15706033.6A patent/EP3055804A1/en not_active Ceased
- 2015-02-24 CA CA2929295A patent/CA2929295A1/en not_active Abandoned
- 2015-02-24 CN CN201580004664.8A patent/CN105917340A/en active Pending
- 2015-02-24 JP JP2016528854A patent/JP2017514187A/en active Pending
-
2016
- 2016-08-26 HK HK16110204.3A patent/HK1222017A1/en unknown
-
2021
- 2021-06-01 US US17/303,519 patent/US20210287764A1/en not_active Abandoned
Non-Patent Citations (2)
Title |
---|
None * |
See also references of WO2015128330A1 * |
Also Published As
Publication number | Publication date |
---|---|
US20210287764A1 (en) | 2021-09-16 |
CN105917340A (en) | 2016-08-31 |
WO2015128330A1 (en) | 2015-09-03 |
US20170046504A1 (en) | 2017-02-16 |
JP2017514187A (en) | 2017-06-01 |
CA2929295A1 (en) | 2015-09-03 |
EP2911075A1 (en) | 2015-08-26 |
HK1222017A1 (en) | 2017-06-16 |
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