UA79231C2 - Method for a discrete substructural analysis and a computer system for realizing the same - Google Patents
Method for a discrete substructural analysis and a computer system for realizing the same Download PDFInfo
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- UA79231C2 UA79231C2 UA2003043420A UA2003043420A UA79231C2 UA 79231 C2 UA79231 C2 UA 79231C2 UA 2003043420 A UA2003043420 A UA 2003043420A UA 2003043420 A UA2003043420 A UA 2003043420A UA 79231 C2 UA79231 C2 UA 79231C2
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- 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
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- 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
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- Chemical & Material Sciences (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
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- Biophysics (AREA)
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- Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
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- Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
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- Complex Calculations (AREA)
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| 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 |
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| UA79231C2 true UA79231C2 (en) | 2007-06-11 |
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| NO (1) | NO20031730L (cs) |
| PL (1) | PL364772A1 (cs) |
| SK (1) | SK4682003A3 (cs) |
| UA (1) | UA79231C2 (cs) |
| WO (1) | WO2002033596A2 (cs) |
| YU (1) | YU25603A (cs) |
| ZA (1) | ZA200302395B (cs) |
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| WO2005069188A1 (ja) * | 2003-12-26 | 2005-07-28 | Dainippon Sumitomo Pharma Co., Ltd. | 化合物および蛋白質間の相互作用を予測するシステム |
| US20070260583A1 (en) * | 2004-03-05 | 2007-11-08 | 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 |
| US20100205214A1 (en) * | 2008-12-05 | 2010-08-12 | 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 |
| WO2012139421A1 (zh) * | 2011-04-11 | 2012-10-18 | Yan Jingbo | 多维矩阵用于药物分子设计的应用及药物分子设计方法 |
| 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 |
| US9799006B2 (en) | 2013-10-08 | 2017-10-24 | Baker Hughes Incorporated | Methods, systems and computer program products for chemical hazard evaluation |
| US9424517B2 (en) | 2013-10-08 | 2016-08-23 | 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 |
| EP3646250A1 (en) * | 2017-05-30 | 2020-05-06 | GTN Ltd | Tensor network machine learning system |
| JP7317815B2 (ja) * | 2017-10-19 | 2023-07-31 | シュレーディンガー インコーポレイテッド | 代替コアを有する化合物の活性セットを予測する方法、およびそれを伴う創薬方法 |
| WO2020051714A1 (en) * | 2018-09-13 | 2020-03-19 | Cyclica Inc. | Method and system for predicting properties of chemical structures |
| EP3852113A4 (en) * | 2018-09-14 | 2021-10-27 | FUJIFILM Corporation | Method for assessing synthesis suitability of compound, program for assessing synthesis suitability of compound, and apparatus for assessing synthesis suitability of compound |
| 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 |
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| US6081766A (en) * | 1993-05-21 | 2000-06-27 | Axys Pharmaceuticals, Inc. | 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 |
| WO2000079263A2 (en) * | 1999-06-18 | 2000-12-28 | Synt:Em S.A. | Identifying active molecules using physico-chemical parameters |
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Also Published As
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| EA005286B1 (ru) | 2004-12-30 |
| BR0114987A (pt) | 2004-02-03 |
| PL364772A1 (en) | 2004-12-13 |
| SK4682003A3 (en) | 2003-12-02 |
| CA2423672A1 (en) | 2002-04-25 |
| HUP0302507A2 (hu) | 2003-11-28 |
| MXPA03003422A (es) | 2004-05-04 |
| HRP20030240A2 (en) | 2005-02-28 |
| IL155332A0 (en) | 2003-11-23 |
| US20040083060A1 (en) | 2004-04-29 |
| ZA200302395B (en) | 2004-03-29 |
| CZ20031090A3 (cs) | 2004-01-14 |
| HUP0302507A3 (en) | 2004-05-28 |
| EA200300475A1 (ru) | 2003-10-30 |
| NO20031730D0 (no) | 2003-04-14 |
| BG107717A (bg) | 2004-01-30 |
| EE200300150A (et) | 2003-08-15 |
| CN1493051A (zh) | 2004-04-28 |
| HK1061911A1 (en) | 2004-10-08 |
| CN1264110C (zh) | 2006-07-12 |
| KR20030059196A (ko) | 2003-07-07 |
| WO2002033596A2 (en) | 2002-04-25 |
| JP2007137887A (ja) | 2007-06-07 |
| YU25603A (sh) | 2005-07-19 |
| AU2002215028B2 (en) | 2007-11-15 |
| EP1366440A2 (en) | 2003-12-03 |
| WO2002033596A3 (en) | 2003-10-02 |
| NO20031730L (no) | 2003-04-14 |
| JP2004512603A (ja) | 2004-04-22 |
| AU1502802A (en) | 2002-04-29 |
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