DK3289501T3 - Fysikbaserede beregningsmetoder til forudsigelse af en forbindelses opløselighed - Google Patents
Fysikbaserede beregningsmetoder til forudsigelse af en forbindelses opløselighedInfo
- Publication number
- DK3289501T3 DK3289501T3 DK16789816.2T DK16789816T DK3289501T3 DK 3289501 T3 DK3289501 T3 DK 3289501T3 DK 16789816 T DK16789816 T DK 16789816T DK 3289501 T3 DK3289501 T3 DK 3289501T3
- Authority
- DK
- Denmark
- Prior art keywords
- predicting
- physics
- solubility
- compound
- calculation methods
- Prior art date
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
- G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
-
- G—PHYSICS
- G06—COMPUTING OR CALCULATING; COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F30/00—Computer-aided design [CAD]
- G06F30/20—Design optimisation, verification or simulation
Landscapes
- Engineering & Computer Science (AREA)
- Theoretical Computer Science (AREA)
- Physics & Mathematics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Chemical & Material Sciences (AREA)
- Crystallography & Structural Chemistry (AREA)
- Computing Systems (AREA)
- General Physics & Mathematics (AREA)
- General Engineering & Computer Science (AREA)
- Geometry (AREA)
- Evolutionary Computation (AREA)
- Computer Hardware Design (AREA)
- Pharmaceuticals Containing Other Organic And Inorganic Compounds (AREA)
- Data Mining & Analysis (AREA)
- Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
- Computational Mathematics (AREA)
- Mathematical Optimization (AREA)
- Pure & Applied Mathematics (AREA)
- Mathematical Physics (AREA)
- Mathematical Analysis (AREA)
- Operations Research (AREA)
- Probability & Statistics with Applications (AREA)
- Algebra (AREA)
- Databases & Information Systems (AREA)
- Software Systems (AREA)
- Evolutionary Biology (AREA)
Applications Claiming Priority (2)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| US201562155770P | 2015-05-01 | 2015-05-01 | |
| PCT/US2016/030022 WO2016178972A2 (en) | 2015-05-01 | 2016-04-29 | Physics-based computational methods for predicting compound solubility |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| DK3289501T3 true DK3289501T3 (da) | 2025-09-15 |
Family
ID=57204932
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| DK16789816.2T DK3289501T3 (da) | 2015-05-01 | 2016-04-29 | Fysikbaserede beregningsmetoder til forudsigelse af en forbindelses opløselighed |
Country Status (6)
| Country | Link |
|---|---|
| US (2) | US10216911B2 (da) |
| EP (1) | EP3289501B1 (da) |
| JP (1) | JP6845157B2 (da) |
| DK (1) | DK3289501T3 (da) |
| ES (1) | ES3042032T3 (da) |
| WO (1) | WO2016178972A2 (da) |
Families Citing this family (6)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| EP3289501B1 (en) | 2015-05-01 | 2025-06-18 | Schrodinger, LLC | Physics-based computational methods for predicting compound solubility |
| US11728011B2 (en) * | 2019-04-29 | 2023-08-15 | International Business Machines Corporation | System and method for molecular design on a quantum computer |
| CN116052800B (zh) * | 2022-12-30 | 2026-05-01 | 深圳晶泰科技有限公司 | 溶剂合物预测模型的生成方法、装置、设备及其应用 |
| CN115774803B (zh) * | 2023-02-10 | 2023-04-18 | 中大体育产业集团股份有限公司 | 一种体测站点的可视化标识方法及系统 |
| WO2025114864A1 (en) | 2023-11-28 | 2025-06-05 | Insilico Medicine Ip Limited | Methods and systems for alchemical binding free energy |
| WO2025226957A1 (en) * | 2024-04-26 | 2025-10-30 | Alivexis, Inc. | Methods for predicting active compounds |
Family Cites Families (15)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US5625579A (en) | 1994-05-10 | 1997-04-29 | International Business Machines Corporation | Stochastic simulation method for processes containing equilibrium steps |
| ATE359561T1 (de) | 1997-06-02 | 2007-05-15 | Univ Johns Hopkins | Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen |
| JP4899024B2 (ja) * | 1999-01-18 | 2012-03-21 | コデクシス メイフラワー ホールディングス， エルエルシー | 進化シュミレーションにおける使用のためにデータ構造を居住させる方法 |
| US7430477B2 (en) * | 1999-10-12 | 2008-09-30 | Maxygen, Inc. | Methods of populating data structures for use in evolutionary simulations |
| US7065453B1 (en) * | 2000-06-15 | 2006-06-20 | Accelrys Software, Inc. | Molecular docking technique for screening of combinatorial libraries |
| US7117102B2 (en) * | 2003-03-20 | 2006-10-03 | Anton Filikov | Method of prediction of solubility of chemical compounds |
| CN1886659B (zh) | 2003-10-14 | 2010-05-26 | 维颂公司 | 计算在分子构型的多个分子子集之间亲合力函数的方法和系统 |
| US20080147360A1 (en) * | 2006-10-16 | 2008-06-19 | Anthony Peter Fejes | System and method for simulating the time-dependent behaviour of atomic and/or molecular systems subject to static or dynamic fields |
| JP2009080803A (ja) * | 2007-09-06 | 2009-04-16 | Toray Ind Inc | 親和性計算方法 |
| WO2011016743A1 (en) | 2009-08-03 | 2011-02-10 | Petr Olegovich Fedichev | New molecular modeling methods, related methods, software, systems, and products |
| JP5673245B2 (ja) | 2011-03-14 | 2015-02-18 | 富士通株式会社 | 自由エネルギー差予測方法及びシミュレーション装置 |
| US20150095007A1 (en) * | 2012-03-20 | 2015-04-02 | University Of Maryland, Baltimore | Site-specific fragment identification guided by single-step free energy perturbation calculations |
| EP2932423A4 (en) | 2012-12-11 | 2016-07-06 | Asaf Farhi | METHOD FOR CALCULATING FREE ENERGIES |
| JP6186785B2 (ja) | 2013-03-22 | 2017-08-30 | 富士通株式会社 | 結合自由エネルギーの算出方法、及び結合自由エネルギーの算出装置、プログラム、並びに化合物のスクリーニング方法 |
| EP3289501B1 (en) | 2015-05-01 | 2025-06-18 | Schrodinger, LLC | Physics-based computational methods for predicting compound solubility |
-
2016
- 2016-04-29 EP EP16789816.2A patent/EP3289501B1/en active Active
- 2016-04-29 US US15/142,178 patent/US10216911B2/en active Active
- 2016-04-29 WO PCT/US2016/030022 patent/WO2016178972A2/en not_active Ceased
- 2016-04-29 ES ES16789816T patent/ES3042032T3/es active Active
- 2016-04-29 DK DK16789816.2T patent/DK3289501T3/da active
- 2016-04-29 JP JP2017556216A patent/JP6845157B2/ja active Active
-
2019
- 2019-02-04 US US16/267,085 patent/US10783985B2/en active Active
Also Published As
| Publication number | Publication date |
|---|---|
| JP6845157B2 (ja) | 2021-03-17 |
| US10783985B2 (en) | 2020-09-22 |
| EP3289501A4 (en) | 2018-07-11 |
| EP3289501B1 (en) | 2025-06-18 |
| US20160321432A1 (en) | 2016-11-03 |
| US10216911B2 (en) | 2019-02-26 |
| US20190237165A1 (en) | 2019-08-01 |
| EP3289501A2 (en) | 2018-03-07 |
| WO2016178972A2 (en) | 2016-11-10 |
| JP2018522205A (ja) | 2018-08-09 |
| WO2016178972A3 (en) | 2017-02-09 |
| ES3042032T3 (en) | 2025-11-18 |
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