DK3673489T3 - Fremgangsmåder og systemer til beregning af forskelle i fri energi ved anvendelse af et alkymistisk tilbageholdelsespotentiale - Google Patents
Fremgangsmåder og systemer til beregning af forskelle i fri energi ved anvendelse af et alkymistisk tilbageholdelsespotentialeInfo
- Publication number
- DK3673489T3 DK3673489T3 DK18847675.8T DK18847675T DK3673489T3 DK 3673489 T3 DK3673489 T3 DK 3673489T3 DK 18847675 T DK18847675 T DK 18847675T DK 3673489 T3 DK3673489 T3 DK 3673489T3
- Authority
- DK
- Denmark
- Prior art keywords
- alchemical
- systems
- methods
- free energy
- calculating differences
- 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
- G16C20/50—Molecular design, e.g. of drugs
-
- 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 [2D] or three-dimensional [3D] molecular structures, e.g. structural or functional relations or structure alignment
-
- 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 [2D] or three-dimensional [3D] 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
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Landscapes
- Chemical & Material Sciences (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Physics & Mathematics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Health & Medical Sciences (AREA)
- General Health & Medical Sciences (AREA)
- Theoretical Computer Science (AREA)
- Crystallography & Structural Chemistry (AREA)
- Bioinformatics & Computational Biology (AREA)
- Medicinal Chemistry (AREA)
- Pharmacology & Pharmacy (AREA)
- Biophysics (AREA)
- Biotechnology (AREA)
- Evolutionary Biology (AREA)
- Medical Informatics (AREA)
- Computing Systems (AREA)
- Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
- Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
- Pharmaceuticals Containing Other Organic And Inorganic Compounds (AREA)
Applications Claiming Priority (2)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| US15/683,678 US10726946B2 (en) | 2017-08-22 | 2017-08-22 | Methods and systems for calculating free energy differences using an alchemical restraint potential |
| PCT/US2018/047238 WO2019040444A1 (en) | 2017-08-22 | 2018-08-21 | METHODS AND SYSTEMS FOR CALCULATING FREE ENERGY DIFFERENCES USING AN ALCHEMICAL RESTRICTION POTENTIAL |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| DK3673489T3 true DK3673489T3 (da) | 2026-04-07 |
Family
ID=65434331
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| DK18847675.8T DK3673489T3 (da) | 2017-08-22 | 2018-08-21 | Fremgangsmåder og systemer til beregning af forskelle i fri energi ved anvendelse af et alkymistisk tilbageholdelsespotentiale |
Country Status (5)
| Country | Link |
|---|---|
| US (2) | US10726946B2 (da) |
| EP (1) | EP3673489B1 (da) |
| JP (1) | JP7332579B2 (da) |
| DK (1) | DK3673489T3 (da) |
| WO (1) | WO2019040444A1 (da) |
Families Citing this family (10)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20150178442A1 (en) | 2013-12-23 | 2015-06-25 | Schrodinger, Inc. | Methods and systems for calculating free energy differences using a modified bond stretch potential |
| US10726946B2 (en) * | 2017-08-22 | 2020-07-28 | Schrödinger, Inc. | Methods and systems for calculating free energy differences using an alchemical restraint potential |
| JP7379810B2 (ja) * | 2018-08-20 | 2023-11-15 | 富士通株式会社 | 結合自由エネルギーの算出方法、及び算出装置、並びにプログラム |
| WO2022077258A1 (zh) * | 2020-10-14 | 2022-04-21 | 深圳晶泰科技有限公司 | 基于机器学习的自由能微扰网络设计方法 |
| CN112102889B (zh) * | 2020-10-14 | 2024-09-06 | 深圳晶泰科技有限公司 | 基于机器学习的自由能微扰网络设计方法 |
| WO2022094870A1 (zh) * | 2020-11-05 | 2022-05-12 | 深圳晶泰科技有限公司 | 物理严格且相空间重叠最大化的相对自由能计算方法 |
| CN112216350B (zh) * | 2020-11-05 | 2022-09-13 | 深圳晶泰科技有限公司 | 物理严格且相空间重叠最大化的相对自由能计算方法 |
| US11568961B2 (en) | 2020-12-16 | 2023-01-31 | Ro5 Inc. | System and method for accelerating FEP methods using a 3D-restricted variational autoencoder |
| CN114218869B (zh) * | 2021-12-21 | 2025-04-15 | 深圳晶泰科技有限公司 | 数据处理方法、装置、模型训练方法和预测自由能方法 |
| CN114360663B (zh) * | 2021-12-30 | 2024-07-02 | 深圳晶泰科技有限公司 | 相对结合自由能贡献的确定方法、装置及存储介质 |
Family Cites Families (11)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US6622094B2 (en) | 1996-02-15 | 2003-09-16 | The Trustees Of Columbia University In The City Of New York | Method for determining relative energies of two or more different molecules |
| EP1140737A2 (en) | 1998-12-24 | 2001-10-10 | Harvard University | System and method for structure-based drug design that includes accurate prediction of binding free energy |
| WO2005047520A2 (en) * | 2003-11-07 | 2005-05-26 | Dna Software, Inc. | System and methods for three dimensional molecular structural analysis |
| 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 |
| US20150317459A1 (en) | 2012-12-11 | 2015-11-05 | Asaf FARHI | Method to calculate free energies |
| US20150178442A1 (en) | 2013-12-23 | 2015-06-25 | Schrodinger, Inc. | Methods and systems for calculating free energy differences using a modified bond stretch potential |
| ES2977140T3 (es) | 2013-12-23 | 2024-08-19 | Schrodinger Inc | Métodos y sistemas para calcular diferencias de energía libre usando un potencial de estiramiento de enlace modificado |
| WO2016052662A1 (ja) | 2014-09-30 | 2016-04-07 | 国立大学法人大阪大学 | 自由エネルギー計算装置、方法、プログラム、並びに該プログラムを記録した記録媒体 |
| JP6488728B2 (ja) | 2015-01-29 | 2019-03-27 | 富士通株式会社 | アンカー点の決定方法、結合自由エネルギーの算出方法、及び算出装置、並びにプログラム |
| JP6489218B2 (ja) | 2015-07-23 | 2019-03-27 | 富士通株式会社 | 結合自由エネルギーの算出方法、及び算出装置、並びにプログラム |
| US10726946B2 (en) * | 2017-08-22 | 2020-07-28 | Schrödinger, Inc. | Methods and systems for calculating free energy differences using an alchemical restraint potential |
-
2017
- 2017-08-22 US US15/683,678 patent/US10726946B2/en active Active
-
2018
- 2018-08-21 EP EP18847675.8A patent/EP3673489B1/en active Active
- 2018-08-21 WO PCT/US2018/047238 patent/WO2019040444A1/en not_active Ceased
- 2018-08-21 JP JP2020505493A patent/JP7332579B2/ja active Active
- 2018-08-21 DK DK18847675.8T patent/DK3673489T3/da active
-
2020
- 2020-07-15 US US16/929,591 patent/US20210035660A1/en not_active Abandoned
Also Published As
| Publication number | Publication date |
|---|---|
| US20190065697A1 (en) | 2019-02-28 |
| WO2019040444A1 (en) | 2019-02-28 |
| JP7332579B2 (ja) | 2023-08-23 |
| JP2020531946A (ja) | 2020-11-05 |
| EP3673489A4 (en) | 2021-05-26 |
| US10726946B2 (en) | 2020-07-28 |
| EP3673489B1 (en) | 2026-01-14 |
| EP3673489A1 (en) | 2020-07-01 |
| US20210035660A1 (en) | 2021-02-04 |
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