MXPA03003422A - Metodo para operar sistema de computadora para realizar analisis subestructural discreto. - Google Patents
Metodo para operar sistema de computadora para realizar analisis subestructural discreto.Info
- Publication number
- MXPA03003422A MXPA03003422A MXPA03003422A MXPA03003422A MXPA03003422A MX PA03003422 A MXPA03003422 A MX PA03003422A MX PA03003422 A MXPA03003422 A MX PA03003422A MX PA03003422 A MXPA03003422 A MX PA03003422A MX PA03003422 A MXPA03003422 A MX PA03003422A
- Authority
- MX
- Mexico
- Prior art keywords
- biological
- fragments
- fragment
- computer system
- molecules
- Prior art date
Links
- 238000000034 method Methods 0.000 title abstract 5
- 239000012634 fragment Substances 0.000 abstract 8
- 239000000126 substance Substances 0.000 abstract 5
- 238000000137 annealing Methods 0.000 abstract 1
- 230000003197 catalytic effect Effects 0.000 abstract 1
- 238000007876 drug discovery Methods 0.000 abstract 1
- 239000003292 glue Substances 0.000 abstract 1
- 230000002363 herbicidal effect Effects 0.000 abstract 1
- 230000000361 pesticidal effect Effects 0.000 abstract 1
- 230000000144 pharmacologic effect Effects 0.000 abstract 1
- 230000002110 toxicologic effect Effects 0.000 abstract 1
- 231100000027 toxicology Toxicity 0.000 abstract 1
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
- G16C20/40—Searching chemical structures or physicochemical data
-
- 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
- G16B15/30—Drug targeting using structural data; Docking or binding prediction
-
- 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
Landscapes
- Chemical & Material Sciences (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Crystallography & Structural Chemistry (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Theoretical Computer Science (AREA)
- Health & Medical Sciences (AREA)
- Physics & Mathematics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Biotechnology (AREA)
- Computing Systems (AREA)
- Pharmacology & Pharmacy (AREA)
- Evolutionary Biology (AREA)
- General Health & Medical Sciences (AREA)
- Medical Informatics (AREA)
- Medicinal Chemistry (AREA)
- Biophysics (AREA)
- Investigating Or Analysing Biological Materials (AREA)
- Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
- Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
- Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
- Complex Calculations (AREA)
- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
Abstract
La invencion proporciona un metodo para operar un sistema de computadora, y un sistema de computadora correspondiente, para realizar un analisis sub-estructural, discreto. Primero, se obtiene un acceso a una base de datos de estructuras moleculares. La base de datos se puede buscar por informacion de estructura molecular y propiedades biologicas y/o quimicas. En la base de datos, se identifica un conjunto de moleculas que tienen una propiedad biologica y/o quimica, dada. Entonces se determinan los fragmentos de las moleculas en el sub-conjunto, y se calcula un valor de puntuacion para cada fragmento, indicando la contribucion del fragmento respectivo a la propiedad biologica y/o quimica, dada. Finalmente, se realiza un proceso de re-iteracion al analizar los fragmentos determinados y los valores de puntuacion calculados, por lo que primero se selecciona al menos un fragmento que tiene un valor de puntuacion que indica alta contribucion a la propiedad biologica y/o quimica, y entonces se repiten los pasos de tener acceso, identificar, determinar y calcular. Los fragmentos pueden ser cualquier sub-unidad estructural de las moleculas. Las propiedades biologicas y/o quimicas incluyen propiedades bioquimicas, farmacologicas, toxicologicas, pesticidas, herbicidas y cataliticas. La invencion se usa de manera preferente para la re-secuenciacion de ADN o descubrimiento de farmacos. Las modalidades preferidas incluyen un proceso de re-iteracion que incrementa el tamano del fragmento en cada iteracion, el uso de sub-estructuras genericas, y un proceso de fijacion que une conjuntamente los fragmentos.
Applications Claiming Priority (2)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| EP00309114 | 2000-10-17 | ||
| PCT/EP2001/011955 WO2002033596A2 (en) | 2000-10-17 | 2001-10-16 | Method of operating a computer system to perform a discrete substructural analysis |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| MXPA03003422A true MXPA03003422A (es) | 2004-05-04 |
Family
ID=8173320
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| MXPA03003422A MXPA03003422A (es) | 2000-10-17 | 2001-10-16 | Metodo para operar sistema de computadora para realizar analisis subestructural discreto. |
Country Status (23)
| Country | Link |
|---|---|
| US (1) | US20040083060A1 (es) |
| EP (1) | EP1366440A2 (es) |
| JP (2) | JP2004512603A (es) |
| KR (1) | KR20030059196A (es) |
| CN (1) | CN1264110C (es) |
| AU (2) | AU2002215028B2 (es) |
| BG (1) | BG107717A (es) |
| BR (1) | BR0114987A (es) |
| CA (1) | CA2423672A1 (es) |
| CZ (1) | CZ20031090A3 (es) |
| EA (1) | EA005286B1 (es) |
| EE (1) | EE200300150A (es) |
| HR (1) | HRP20030240A2 (es) |
| HU (1) | HUP0302507A3 (es) |
| IL (1) | IL155332A0 (es) |
| MX (1) | MXPA03003422A (es) |
| NO (1) | NO20031730D0 (es) |
| PL (1) | PL364772A1 (es) |
| SK (1) | SK4682003A3 (es) |
| UA (1) | UA79231C2 (es) |
| WO (1) | WO2002033596A2 (es) |
| YU (1) | YU25603A (es) |
| ZA (1) | ZA200302395B (es) |
Families Citing this family (25)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| JPWO2005069188A1 (ja) * | 2003-12-26 | 2007-07-26 | 大日本住友製薬株式会社 | 化合物および蛋白質間の相互作用を予測するシステム、類似蛋白質または類似化合物を予測するシステム、およびそれらの方法 |
| WO2005091169A1 (en) * | 2004-03-05 | 2005-09-29 | Applied Research Systems Ars Holding N.V. | Method for fast substructure searching in non-enumerated chemical libraries |
| JP2006090733A (ja) * | 2004-09-21 | 2006-04-06 | Fuji Photo Film Co Ltd | 化合物抽出装置およびプログラム |
| EP1762954B1 (en) * | 2005-08-01 | 2019-08-21 | F.Hoffmann-La Roche Ag | Automated generation of multi-dimensional structure activity and structure property relationships |
| JP5512077B2 (ja) * | 2006-11-22 | 2014-06-04 | 株式会社 資生堂 | 安全性評価方法、安全性評価システム及び安全性評価プログラム |
| TW201027376A (en) * | 2008-12-05 | 2010-07-16 | Decript Inc | Method for creating virtual compound libraries within markush structure patent claims |
| CN102043864A (zh) * | 2010-12-30 | 2011-05-04 | 中山大学 | 中药心血管毒性分析的计算机操作方法及其系统 |
| US20140032198A1 (en) * | 2011-04-11 | 2014-01-30 | Jingbo Yan | Application of multidimensional matrix for drug moleculas design and the methodologies for drug molecular design |
| CN102262715B (zh) * | 2011-06-01 | 2013-09-11 | 山东大学 | Bcl-2蛋白抑制剂三维定量构效关系模型的构建方法及应用 |
| ES2392915B1 (es) * | 2011-06-03 | 2013-09-13 | Univ Sevilla | Compuestos bioactivos polifenolicos conteniendo azufre o selenio y sus usos |
| US9946847B2 (en) | 2012-09-22 | 2018-04-17 | Bioblocks Inc. | Libraries of compounds having desired properties and methods for making and using them |
| CN103049674A (zh) * | 2013-01-26 | 2013-04-17 | 北京东方灵盾科技有限公司 | 一种化学药物hERG钾离子通道阻断作用的定性预测方法及其系统 |
| US9424517B2 (en) | 2013-10-08 | 2016-08-23 | Baker Hughes Incorporated | Methods, systems and computer program products for chemical hazard evaluation |
| US9799006B2 (en) | 2013-10-08 | 2017-10-24 | Baker Hughes Incorporated | Methods, systems and computer program products for chemical hazard evaluation |
| US10975412B2 (en) | 2015-05-07 | 2021-04-13 | University Of Kentucky Research Foundation | Method for designing compounds and compositions useful for targeting high stoichiometric complexes to treat conditions, including treatment of viruses, bacteria, and cancers having acquired drug resistance |
| EP3206145A1 (en) * | 2016-02-09 | 2017-08-16 | InnovativeHealth Group SL | Method for producing a topical dermal formulation for cosmetic use |
| WO2018220368A1 (en) * | 2017-05-30 | 2018-12-06 | Gtn Ltd | Tensor network machine learning system |
| US11710543B2 (en) | 2017-10-19 | 2023-07-25 | Schrödinger, Inc. | Methods for predicting an active set of compounds having alternative cores, and drug discovery methods involving the same |
| US12087409B2 (en) | 2018-09-13 | 2024-09-10 | Cyclica Inc. | Method and system for predicting properties of chemical structures |
| WO2020054839A1 (ja) * | 2018-09-14 | 2020-03-19 | 富士フイルム株式会社 | 化合物の合成適性の評価方法、化合物の合成適性の評価プログラム及び化合物の合成適性の評価装置 |
| US11580275B1 (en) * | 2018-12-18 | 2023-02-14 | X Development Llc | Experimental discovery processes |
| EP3712897A1 (en) * | 2019-03-22 | 2020-09-23 | Tata Consultancy Services Limited | Automated prediction of biological response of chemical compounds based on chemical information |
| CN110728078B (zh) * | 2019-11-14 | 2022-11-25 | 吉林大学 | 一种基于胶粘剂化学特性的粘接结构在全服役温度区间下的力学性能的预测方法 |
| CN111354424B (zh) * | 2020-02-27 | 2023-06-23 | 北京晶泰科技有限公司 | 一种潜在活性分子的预测方法、装置和计算设备 |
| CN115335912A (zh) * | 2020-05-14 | 2022-11-11 | 英矽智能科技有限公司 | 逆合成相关合成可行性 |
Family Cites Families (4)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| AU7311994A (en) * | 1993-05-21 | 1994-12-20 | Arris Pharmaceutical Corporation | A machine-learning approach to modeling biological activity for molecular design and to modeling other characteristics |
| US5463564A (en) * | 1994-09-16 | 1995-10-31 | 3-Dimensional Pharmaceuticals, Inc. | System and method of automatically generating chemical compounds with desired properties |
| WO2000049539A1 (en) * | 1999-02-19 | 2000-08-24 | Bioreason, Inc. | Method and system for artificial intelligence directed lead discovery through multi-domain clustering |
| AU4565600A (en) * | 1999-06-18 | 2001-01-09 | Synt:Em (S.A.) | Identifying active molecules using physico-chemical parameters |
-
2001
- 2001-10-16 HR HR20030240A patent/HRP20030240A2/hr not_active Application Discontinuation
- 2001-10-16 CN CNB018207227A patent/CN1264110C/zh not_active Expired - Fee Related
- 2001-10-16 IL IL15533201A patent/IL155332A0/xx unknown
- 2001-10-16 CA CA002423672A patent/CA2423672A1/en not_active Abandoned
- 2001-10-16 WO PCT/EP2001/011955 patent/WO2002033596A2/en not_active Ceased
- 2001-10-16 SK SK468-2003A patent/SK4682003A3/sk not_active Application Discontinuation
- 2001-10-16 AU AU2002215028A patent/AU2002215028B2/en not_active Ceased
- 2001-10-16 HU HU0302507A patent/HUP0302507A3/hu unknown
- 2001-10-16 BR BR0114987-3A patent/BR0114987A/pt not_active Application Discontinuation
- 2001-10-16 US US10/399,329 patent/US20040083060A1/en not_active Abandoned
- 2001-10-16 MX MXPA03003422A patent/MXPA03003422A/es active IP Right Grant
- 2001-10-16 CZ CZ20031090A patent/CZ20031090A3/cs unknown
- 2001-10-16 EA EA200300475A patent/EA005286B1/ru not_active IP Right Cessation
- 2001-10-16 UA UA2003043420A patent/UA79231C2/uk unknown
- 2001-10-16 ZA ZA200302395A patent/ZA200302395B/en unknown
- 2001-10-16 EP EP01983556A patent/EP1366440A2/en not_active Withdrawn
- 2001-10-16 AU AU1502802A patent/AU1502802A/xx active Pending
- 2001-10-16 PL PL01364772A patent/PL364772A1/xx not_active Application Discontinuation
- 2001-10-16 JP JP2002536914A patent/JP2004512603A/ja not_active Withdrawn
- 2001-10-16 EE EEP200300150A patent/EE200300150A/xx unknown
- 2001-10-16 YU YU25603A patent/YU25603A/sh unknown
- 2001-10-16 KR KR10-2003-7005331A patent/KR20030059196A/ko not_active Ceased
-
2003
- 2003-04-10 BG BG107717A patent/BG107717A/bg unknown
- 2003-04-14 NO NO20031730A patent/NO20031730D0/no not_active Application Discontinuation
-
2006
- 2006-12-04 JP JP2006327405A patent/JP2007137887A/ja active Pending
Also Published As
| Publication number | Publication date |
|---|---|
| JP2004512603A (ja) | 2004-04-22 |
| WO2002033596A2 (en) | 2002-04-25 |
| ZA200302395B (en) | 2004-03-29 |
| UA79231C2 (en) | 2007-06-11 |
| IL155332A0 (en) | 2003-11-23 |
| CA2423672A1 (en) | 2002-04-25 |
| NO20031730L (no) | 2003-04-14 |
| SK4682003A3 (en) | 2003-12-02 |
| US20040083060A1 (en) | 2004-04-29 |
| PL364772A1 (en) | 2004-12-13 |
| AU1502802A (en) | 2002-04-29 |
| CZ20031090A3 (cs) | 2004-01-14 |
| HRP20030240A2 (en) | 2005-02-28 |
| EA200300475A1 (ru) | 2003-10-30 |
| JP2007137887A (ja) | 2007-06-07 |
| BG107717A (bg) | 2004-01-30 |
| AU2002215028B2 (en) | 2007-11-15 |
| WO2002033596A3 (en) | 2003-10-02 |
| NO20031730D0 (no) | 2003-04-14 |
| CN1264110C (zh) | 2006-07-12 |
| HUP0302507A2 (hu) | 2003-11-28 |
| BR0114987A (pt) | 2004-02-03 |
| EE200300150A (et) | 2003-08-15 |
| EA005286B1 (ru) | 2004-12-30 |
| HK1061911A1 (en) | 2004-10-08 |
| EP1366440A2 (en) | 2003-12-03 |
| CN1493051A (zh) | 2004-04-28 |
| YU25603A (sh) | 2005-07-19 |
| KR20030059196A (ko) | 2003-07-07 |
| HUP0302507A3 (en) | 2004-05-28 |
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Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| FG | Grant or registration | ||
| GB | Transfer or rights |