CN105844028B - A kind of energy-containing compound computer aided design system - Google Patents
A kind of energy-containing compound computer aided design system Download PDFInfo
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- CN105844028B CN105844028B CN201610182584.8A CN201610182584A CN105844028B CN 105844028 B CN105844028 B CN 105844028B CN 201610182584 A CN201610182584 A CN 201610182584A CN 105844028 B CN105844028 B CN 105844028B
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- 150000001875 compounds Chemical class 0.000 title claims abstract description 69
- 238000011960 computer-aided design Methods 0.000 title claims abstract description 15
- 239000000126 substance Substances 0.000 claims abstract description 36
- 238000005474 detonation Methods 0.000 claims abstract description 28
- 239000012634 fragment Substances 0.000 claims abstract description 27
- 238000013461 design Methods 0.000 claims abstract description 21
- 238000006243 chemical reaction Methods 0.000 claims abstract description 13
- 230000035945 sensitivity Effects 0.000 claims description 15
- QVGXLLKOCUKJST-UHFFFAOYSA-N atomic oxygen Chemical compound [O] QVGXLLKOCUKJST-UHFFFAOYSA-N 0.000 claims description 12
- 229910052760 oxygen Inorganic materials 0.000 claims description 12
- 239000001301 oxygen Substances 0.000 claims description 12
- 230000015572 biosynthetic process Effects 0.000 claims description 9
- 230000006854 communication Effects 0.000 claims description 9
- 238000004891 communication Methods 0.000 claims description 6
- 238000013528 artificial neural network Methods 0.000 claims description 5
- 238000004364 calculation method Methods 0.000 claims description 3
- 238000012544 monitoring process Methods 0.000 claims description 2
- 238000010586 diagram Methods 0.000 description 5
- 230000000694 effects Effects 0.000 description 4
- 125000003363 1,3,5-triazinyl group Chemical group N1=C(N=CN=C1)* 0.000 description 3
- 238000011161 development Methods 0.000 description 3
- 238000009510 drug design Methods 0.000 description 3
- 125000000449 nitro group Chemical group [O-][N+](*)=O 0.000 description 3
- 125000001997 phenyl group Chemical group [H]C1=C([H])C([H])=C(*)C([H])=C1[H] 0.000 description 3
- 125000002924 primary amino group Chemical group [H]N([H])* 0.000 description 3
- 239000000284 extract Substances 0.000 description 2
- 238000000034 method Methods 0.000 description 2
- 238000012216 screening Methods 0.000 description 2
- 241000208340 Araliaceae Species 0.000 description 1
- 235000005035 Panax pseudoginseng ssp. pseudoginseng Nutrition 0.000 description 1
- 235000003140 Panax quinquefolius Nutrition 0.000 description 1
- 230000009286 beneficial effect Effects 0.000 description 1
- 210000004556 brain Anatomy 0.000 description 1
- 238000010276 construction Methods 0.000 description 1
- 230000007547 defect Effects 0.000 description 1
- 230000007812 deficiency Effects 0.000 description 1
- 239000003814 drug Substances 0.000 description 1
- 229940079593 drug Drugs 0.000 description 1
- 238000009509 drug development Methods 0.000 description 1
- 238000012362 drug development process Methods 0.000 description 1
- 238000005516 engineering process Methods 0.000 description 1
- 238000002474 experimental method Methods 0.000 description 1
- 235000008434 ginseng Nutrition 0.000 description 1
- 238000004519 manufacturing process Methods 0.000 description 1
- 239000000463 material Substances 0.000 description 1
- 239000000203 mixture Substances 0.000 description 1
- 238000012986 modification Methods 0.000 description 1
- 230000004048 modification Effects 0.000 description 1
- 239000002547 new drug Substances 0.000 description 1
- 238000011160 research Methods 0.000 description 1
- 238000012827 research and development Methods 0.000 description 1
- 238000007363 ring formation reaction Methods 0.000 description 1
- 238000003786 synthesis reaction Methods 0.000 description 1
- 230000000007 visual effect Effects 0.000 description 1
Classifications
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/10—Geometric CAD
- G06F30/13—Architectural design, e.g. computer-aided architectural design [CAAD] related to design of buildings, bridges, landscapes, production plants or roads
-
- 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
- G16B15/00—ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
Abstract
The invention discloses a kind of energy-containing compound computer aided design system, which includes: 1. user's input module；2. file input/output module；3. molecular structure conversion module；4. display module；5. detonation parameter prediction module；6. molecular combinations library generation module, system further include: 1. fragment input module；2. structure pre-sifted module；3. physico-chemical parameter prediction module.The system has the characteristics that easy to use, structure design is fast, performance prediction is high-efficient for Computer Aided Design, exploitation novel energetic compounds molecular structure.
Description
Technical field
The present invention relates to a kind of computer aided design systems, set more particularly to a kind of energy-containing compound area of computer aided
Meter systems.
Background technique
From after the 1990s, with the development and pharmaceutical chemistry of computer technology, molecular biology and calculating
The development of chemistry, computer aided molecular design take the lead in developing into a perfect and novel research field in drug field,
The efficiency for having greatly facilitated drug design and new drug development, becomes a ring indispensable in drug development process.It calculates
Machine aided drug design makes the efficiency of drug design screening improve nearly thousand times, this greatly inspires and driven computer aided manufacturing
It helps design in the development of other industries (such as petrochemical industry, energetic material field), and achieves significant effect.It such as invents specially
Benefit number includes that 1. can draw to contain and can change for the energy-containing compound computer aided design system of ZL 2,009 1 0021604.3
User's input module of adduct molecule two-dimension plane structure；2. can be carried out to the energy-containing compound molecular structure files inputted
It reads, the file input/output module of modification and storage；3. the two-dimension plane structure of energy-containing compound molecule can be converted into
The molecular structure conversion module of space three-dimensional structure；4. the display module of energy-containing compound molecular structure can be shown；5. can be with
Predict the detonation parameter prediction module of energy-containing compound molecule detonation parameter；Contain and can change 6. can use combinatorial chemistry principle and generate
The molecular combinations library generation module of adduct molecule combinatorial libraries.Traditional human brain is added " draw plus beat " chemical combination containing energy of experience by the system
Object design pattern is transformed to the mode of advanced computer Rapid Combination, has devised a series of chemical combination containing energy haveing excellent performance
Object structure (such as ZL 2,013 1 8008757.1, ZL 2,012 1 8003857.0, ZL 20,131 8001144.5), accelerates
The research and development speed of novel energetic compounds.
However, there is also following deficiencies for energy-containing compound computer aided design system: (1) fragment of lack of wisdom is defeated
Enter module, causes to be required to professional's progress fragment when carrying out Molecular Design using molecular combinations library generation module every time
Smiles code write, it is inconvenient for use；(2) lack structure pre-sifted function, cause the molecular structure being combined into excessive, bring subsequent
The problem of heavy workload when screenability excellent molecular structure, low efficiency；(3) lack physico-chemical parameter Large-scale parallel computing mould
Block, after causing density, the enthalpy of formation necessary to predict detonation parameter that must be predicted on the slow local computer of calculating speed
It directly extracts result or is manually entered again after being predicted on other equipment, software as a result, bringing calculating speed slowly or making
With inconvenient problem.
Summary of the invention
In view of the defects existing in the prior art and insufficient, the technical problem to be solved in the present invention is to provide one kind chemical combination containing energy
Object computer aided design system, can conveniently and efficiently realize thousands of kinds of novel energetic compounds structure design with
Screening, physico-chemical parameter prediction and detonation parameter prediction.The system provides the fragment input module of 1. " foolproof ", and user only needs a little
Hitting mouse just can extract and is automatically converted to the fragment smiles code containing energy for needing to combine, easy to operate, compile without professional
Write corresponding smiles code；2. easy, quick structure pre-sifted module, can automatically and quickly weed out according to user demand
The molecular structure of a large amount of performance differences, to filter out the molecular structure that oxygen balance is good, impact sensitivity is low；3. can large-scale parallel meter
The physico-chemical parameter prediction module of calculation can rapidly predict energy-containing compound molecule materialization ginseng by Large-scale parallel computing
Number, and density, enthalpy of formation prediction result are automatically extracted into detonation parameter prediction module.
In order to realize that above-mentioned task, the present invention take following technical solution:
A kind of energy-containing compound computer aided design system sets energy-containing compound molecular structure using computer
It counts and energy-containing compound molecule physico-chemical parameter, detonation parameter is estimated, to develop new energy-containing compound.System packet
It includes:
User's input module draws the two-dimension plane structure of energy-containing compound molecule for user by mouse；
File input/output module, for being read out, modify to the energy-containing compound molecular structure files inputted and
Storage；
Molecular structure conversion module, for the two-dimension plane structure of energy-containing compound molecule to be converted into space three-dimensional knot
Structure；
Display module, the energy-containing compound point drawn for showing the energy-containing compound molecular structure files opened or user
Minor structure；
Detonation parameter prediction module, for being joined according to the property of energy-containing compound molecular structure come the detonation of predictive molecule
Number；
Molecular combinations library generation module, for generating energy-containing compound molecular combinations library using combinatorial chemistry principle；
It is characterized in that, the system further include:
Fragment input module is clicked to choose and it is expected that containing for combination can female ring and group fragment for user by mouse；
Structure pre-sifted module, it is pre- according to application demand setting oxygen balance, impact sensitivity value progress molecular structure for user
Sieve；
Physico-chemical parameter prediction module, for being joined according to the property of energy-containing compound molecular structure come the materialization of predictive molecule
Number；
Fragment input module is connect with molecular combinations library generation module, molecular combinations library generation module and structure pre-sifted module
Connection, user's input module, file input/output module, molecular combinations library generation module respectively with molecular structure conversion module
Connection, molecular structure conversion module are connected by the display module and physico-chemical parameter prediction module and detonation parameter prediction module of connection
It connects, physico-chemical parameter prediction module is connect with detonation parameter prediction module.
The fragment input module includes 41 common ring template graphics and 42 common group template graphics, user
Directly therefrom ring and group can be selected to be combined according to demand, design new molecular structure.
The structure pre-sifted module includes oxygen balance pre-sifted module and impact sensitivity pre-sifted module, and user can basis
Demand carries out oxygen quotient OB (a≤OB≤b) and impact sensitivity H to the molecular structure of design50(a≤H50≤ b) pre-sifted.
The physico-chemical parameter prediction module includes local prediction module and neural network forecast module.Wherein neural network forecast mould
Block includes server end and client.Server end is arranged on work station and large server, is submitted and is supervised for task
Function is controlled, mainly includes task pool management module, task submission module, network communication module；Client is mainly used for as user
Visualized graph interface is provided and task is submitted, including graphical interfaces module, ftp file uploading module, Socket network communication
Module.User can be by density, enthalpy of formation parameter calculating task necessary to physico-chemical parameter calculating task, including prediction detonation property
Server end is transferred to carry out Large-scale parallel computing and return the result.
Beneficial effects of the present invention: energy-containing compound computer aided design system of the invention is capable of providing to user
It is a set of comprehensively, easy, efficient system design energy-containing compound molecule from the beginning.User can pass through user's input module
Energy-containing compound molecular structure is drawn, energy-containing compound molecular structure can also be read by file input/output module, also
Energy-containing compound molecular structure can be designed come " foolproof " by fragment input module and molecular combinations library generation module.?
Before carrying out compound experiment, user can pass through structure pre-sifted module, physico-chemical parameter prediction module and detonation parameter prediction module pair
Energy-containing compound carries out quick performance prediction, the energy-containing compound molecular structure haveing excellent performance is screened out from it, to avoid
Blindly synthesis noval chemical compound, and some theoretical foundations are provided to the design of novel energetic compounds.The system has spirit well
Activity, expandability, can also be widely used in the design of other compound molecules in addition to energy-containing compound.
Detailed description of the invention
Fig. 1 is system structure diagram of the invention
Fig. 2 is flow chart of the invention
Fig. 3 is fragment input module work flow diagram of the present invention
Fig. 4 is structure of the invention pre-sifted module work flow chart
Fig. 5 is physico-chemical parameter prediction module work flow diagram of the present invention
Fig. 6 is the flow chart that impact sensitivity of the present invention calculates
Fig. 7 is the communication process figure of server end of the present invention and client
Fig. 8 is a specific implementation example diagram of Fig. 3, Fig. 4, Fig. 5 effect
The present invention is described in further detail with reference to the accompanying drawings and examples, but protection scope of the present invention is not only
It is limited to these embodiments.
Specific embodiment
Energy-containing compound computer aided design system of the invention, mentality of designing be available to user it is a set of comprehensively,
Easy, efficient system designs energy-containing compound molecule from the beginning.User can according to itself need voluntarily select or
Person draws the molecular structure containing energy for meeting its technical conditions, can also generate mould from by fragment input module, molecular combinations library
The chemical combination containing energy that selection needs in thousands of a novel energetic compounds molecular structures that block, structure pre-sifted module design are screened
Object molecule.The energy-containing compound molecular structure selected can be converted to three-dimensional by two-dimensional structure by molecular structure conversion module
Structure, and shown in three dimensions by display module.The energy-containing compound molecular structure shown can pass through materialization
Parameter prediction module carries out quick physico-chemical parameter prediction, and molecular formula, molecular weight, density, the value of the enthalpy of formation is extracted quick-fried
Hong parameter prediction module carries out the prediction of detonation parameter.The prediction of detonation parameter can also be by known molecular formula, molecular weight, close
It spends, the value of the enthalpy of formation is directly inputted and predicted.
Referring to Fig. 1, energy-containing compound computer aided design system of the invention, using computer to energy-containing compound
Molecular structure is designed and predicts energy-containing compound molecule performance, to develop new energy-containing compound, by nine
Formant module composition, each unit module have the function of respectively different.System is developed using Visual Studio 2005,
Program development is carried out using C Plus Plus, shape library uses OpenGL.
The system includes:
User's input module draws the two-dimension plane structure of energy-containing compound molecule for user by mouse；
File input/output module, for being read out, modify to the energy-containing compound molecular structure files inputted and
Storage；
Molecular structure conversion module, for the two-dimension plane structure of energy-containing compound molecule to be converted into space three-dimensional knot
Structure；
Display module, the energy-containing compound point drawn for showing the energy-containing compound molecular structure files opened or user
Minor structure；
Detonation parameter prediction module, for being joined according to the property of energy-containing compound molecular structure come the detonation of predictive molecule
Number；
Molecular combinations library generation module, for generating energy-containing compound molecular combinations library using combinatorial chemistry principle；
The system further include:
Fragment input module is clicked to choose and it is expected that containing for combination can female ring and group fragment for user by mouse；
Structure pre-sifted module, it is pre- according to application demand setting oxygen balance, impact sensitivity value progress molecular structure for user
Sieve；
Physico-chemical parameter prediction module, for being joined according to the property of energy-containing compound molecular structure come the materialization of predictive molecule
Number.
Fragment input module is connect with molecular combinations library generation module, molecular combinations library generation module and structure pre-sifted module
Connection, user's input module, file input/output module, molecular combinations library generation module respectively with molecular structure conversion module
Connection, molecular structure conversion module are connected by the display module and physico-chemical parameter prediction module and detonation parameter prediction module of connection
It connects, physico-chemical parameter prediction module is connect with detonation parameter prediction module.
Fragment input module described above includes 41 common ring template graphics and 42 common group template graphics,
User directly therefrom can select ring and group to be combined according to demand, design new molecular structure.
Structure pre-sifted module described above includes oxygen balance pre-sifted module and impact sensitivity pre-sifted module, and user can be with
Oxygen balance OB (a≤OB≤b) and impact sensitivity H are carried out to the molecular structure of design according to demand50(a≤H50≤ b) pre-sifted.
Physico-chemical parameter prediction module described above includes local prediction module and neural network forecast module.Wherein network is pre-
Surveying module includes server end and client.Server end is arranged on work station and large server, is submitted for task
And monitoring function, it mainly include task pool management module, task submission module, network communication module；Client be mainly used for for
User provides visualized graph interface and task is submitted, including graphical interfaces module, ftp file uploading module, Socket network
Communication module.User can calculate density necessary to physico-chemical parameter calculating task, including prediction detonation property, enthalpy of formation parameter
Multiplexed transport carries out Large-scale parallel computing to server end and returns the result.
System program interface is write using MFC, is entered after using single document structure, user to execute executable program
Program interface, program interface middle and upper part are menu bar and toolbar；The left side is tree list, and molecule knot is indicated with tree structure
Structure；Lower part is commard editor frame and output box, for inputting order and output calculated result；Right part is display area, for showing
Show molecular structure.
Fig. 2 is a specific embodiment of the invention flow chart.
User can select drafting mode, input mode or generating mode according to the needs of itself.Wherein, generating mode is
User is generated by fragment input module, molecular combinations library generation module and structure pre-sifted module and filters out point to suit the requirements
Then minor structure passes through molecular structure conversion module, display module, physico-chemical parameter prediction module and detonation parameter prediction module
Obtain the molecular structure of physico-chemical parameter, detonation parameter meet demand.
Referring to shown in Fig. 3, when user carries out MOLECULE DESIGN by fragment input module, it need to only be clicked with mouse and be opened respectively
Female ring fragment template and group fragment template select the female ring needed and group fragment, fragment that can be automatically converted to corresponding
Smile expression formula carries out the design of molecule into molecular combinations library generation module.
Referring to shown in Fig. 4, when user carries out structure pre-sifted by structure pre-sifted module, the oxygen system of meet demand need to be only inputted
Several and impact sensitivity value, system can calculate and filter out the molecular structure met the requirements.
Referring to Figure 5, when user carries out the prediction of the physico-chemical parameters such as density, the enthalpy of formation by physico-chemical parameter prediction module,
Suitable calculation method and parameter name only need to be inputted or select, the parameter value that can be needed.
It is some specific embodiments that inventor provides below, it should be noted that the present invention is not limited to these Examples.
Fig. 6 is the flow chart that impact sensitivity of the present invention calculates, and illustrates its process below in conjunction with Fig. 6:
The first step is to read molecular structure, and second step is the number of various elements in analyzing molecules, and third step is to carry out son
Structure search, a) decomposes molecular structure, decomposes cyclization and fragment group；B) object construction is decomposed, is decomposited
Loop section and group part；C) two parts are matched respectively, removes group and the disjunct structure of ring；D) matched
Minor structure, the 4th step be according to different parameters calculate impact sensitivity.
Fig. 7 is the communication process figure of server end of the present invention and client, illustrates its communication process below in conjunction with Fig. 7:
(a) server waits client connection；(b) client sends connection request；(c) server sends current server
State；(d) client uploads task；(e) server receives task；(f) client sends task and submits application；(g) server
According to task pool situation, task or waiting are run；(h) task is completed, and notice client task is completed.
Embodiment 1
Fig. 8 is a specific implementation example diagram of Fig. 3, Fig. 4, Fig. 5 effect, is illustrated below in conjunction with Fig. 8:
Phenyl ring, 1,3,5-triazines ring are randomly selected as female ring, chooses amino, nitro is that group carries out MOLECULE DESIGN, fragment
Input module can allow user take only need to be drawn in template " √ " select phenyl ring, 1,3,5- triazine ring, amino, nitro it is simple
Mode enters molecular combinations library generation module and carries out MOLECULE DESIGN, no longer need to be manually entered phenyl ring, 1,3,5-triazines ring, amino,
The smiles chemical expression of nitro.Structure pre-sifted module can will meet user demand condition be 0.45≤oxygen quotient≤
1.15,30cm≤impact sensitivity H503550 molecular structures of≤500cm are screened from 43636 molecules, desin speed
Also it was shorten to 8 minutes by 86 minutes.Physico-chemical parameter prediction module can take the mode of server parallel computation, thus by 3550
The physical and chemical performance of a molecular structure obtains within a few houres~tens day time, than the mode time for taking local PC machine to calculate
Shorten tens or even hundred times.
Claims (3)
1. a kind of energy-containing compound computer aided design system is designed energy-containing compound molecular structure using computer
And energy-containing compound molecule physico-chemical parameter, detonation parameter are estimated, to develop new energy-containing compound；System includes:
User's input module draws the two-dimension plane structure of energy-containing compound molecule for user by mouse；
File input/output module, for the energy-containing compound molecular structure files inputted to be read out, modify and deposited
Storage；
Molecular structure conversion module, for the two-dimension plane structure of energy-containing compound molecule to be converted into space three-dimensional structure；
Display module, the energy-containing compound molecule knot drawn for showing the energy-containing compound molecular structure files opened or user
Structure；
Detonation parameter prediction module, for the property according to energy-containing compound molecular structure come the detonation parameter of predictive molecule；
Molecular combinations library generation module, for generating energy-containing compound molecular combinations library using combinatorial chemistry principle；
It is characterized in that, the system further include:
Fragment input module provides for user including 41 common female ring template graphics and 42 common group template graphics,
The female ring containing energy and group fragment for choosing expectation combination by mouse click for user, design new molecular structure；
Structure pre-sifted module sets oxygen balance according to application demand for user, impact sensitivity value carries out molecular structure pre-sifted；
Physico-chemical parameter prediction module, for the property according to energy-containing compound molecular structure come the physico-chemical parameter of predictive molecule；
Fragment input module is connect with molecular combinations library generation module, and molecular combinations library generation module and structure pre-sifted module connect
It connects, user's input module, file input/output module, molecular combinations library generation module connect with molecular structure conversion module respectively
It connects, molecular structure conversion module is connected by the display module and physico-chemical parameter prediction module and detonation parameter prediction module of connection
It connects, physico-chemical parameter prediction module is connect with detonation parameter prediction module.
2. energy-containing compound computer aided design system as described in claim 1, which is characterized in that the structure pre-sifted
Module includes oxygen balance pre-sifted module and impact sensitivity pre-sifted module, user can according to demand to the molecular structure of design into
Row oxygen quotient OB and impact sensitivity H50Pre-sifted.
3. energy-containing compound computer aided design system as described in claim 1, which is characterized in that the physico-chemical parameter
Prediction module includes local prediction module and neural network forecast module；Wherein neural network forecast module includes server end and client
End；Server end is arranged on work station and large server, mainly includes task pool pipe for task submission and monitoring function
Manage module, task submits module, network communication module；Client is mainly used for providing visualized graph interface and task for user
It submits, including graphical interfaces module, ftp file uploading module, Socket network communication module；User can be by physico-chemical parameter meter
Density necessary to calculation task, including prediction detonation property, enthalpy of formation parameter calculating task are transferred to server end and carry out on a large scale
Parallel computation simultaneously returns the result.
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| CN109411029B (en) * | 2018-10-10 | 2021-08-20 | 西安近代化学研究所 | Energetic compound performance estimation system |
| CN110728047B (en) * | 2019-10-08 | 2023-04-07 | 中国工程物理研究院化工材料研究所 | Computer aided design system for predicting energetic molecules based on machine learning performance |
| CN111312342B (en) * | 2020-03-04 | 2023-07-11 | 杭州憶盛医疗科技有限公司 | Electronic structure computer-aided drug design system |
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| CN101504679B (en) * | 2009-03-19 | 2010-07-21 | 西安近代化学研究所 | Computer-aided design system for energy-containing compound |
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| US8480924B1 (en) * | 2004-02-02 | 2013-07-09 | Henry Wilmore Cox, Jr. | Compositions, methods, and systems for reducing contamination |
| CN101504679B (en) * | 2009-03-19 | 2010-07-21 | 西安近代化学研究所 | Computer-aided design system for energy-containing compound |
| US8895736B1 (en) * | 2011-02-25 | 2014-11-25 | The United States Of America As Represented By The Secretary Of The Navy | Synthesis of substituted 2-nitromalonaldehyde intermediates toward the preparation of polyaza-adamantanes |
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