DK3087515T3 - Fremgangsmåder og systemer til beregning af forskelle i fri energi ved anvendelse af et modificeret bindingsstrækningspotentiale - Google Patents
Fremgangsmåder og systemer til beregning af forskelle i fri energi ved anvendelse af et modificeret bindingsstrækningspotentiale Download PDFInfo
- Publication number
- DK3087515T3 DK3087515T3 DK13829025.9T DK13829025T DK3087515T3 DK 3087515 T3 DK3087515 T3 DK 3087515T3 DK 13829025 T DK13829025 T DK 13829025T DK 3087515 T3 DK3087515 T3 DK 3087515T3
- Authority
- DK
- Denmark
- Prior art keywords
- systems
- methods
- free energy
- energy differences
- modified bond
- Prior art date
Links
Classifications
-
- 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
- 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
- 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
-
- 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
-
- 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
Landscapes
- Chemical & Material Sciences (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Health & Medical Sciences (AREA)
- Physics & Mathematics (AREA)
- Theoretical Computer Science (AREA)
- Bioinformatics & Computational Biology (AREA)
- Crystallography & Structural Chemistry (AREA)
- Pharmacology & Pharmacy (AREA)
- Biophysics (AREA)
- Biotechnology (AREA)
- Evolutionary Biology (AREA)
- General Health & Medical Sciences (AREA)
- Medical Informatics (AREA)
- Medicinal Chemistry (AREA)
- Computing Systems (AREA)
- Management, Administration, Business Operations System, And Electronic Commerce (AREA)
- Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| PCT/US2013/077372 WO2015099637A1 (en) | 2013-12-23 | 2013-12-23 | Methods and systems for calculating free energy diffenernces using a modified bond stretch potential |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| DK3087515T3 true DK3087515T3 (da) | 2024-04-22 |
Family
ID=50073417
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| DK13829025.9T DK3087515T3 (da) | 2013-12-23 | 2013-12-23 | Fremgangsmåder og systemer til beregning af forskelle i fri energi ved anvendelse af et modificeret bindingsstrækningspotentiale |
Country Status (5)
| Country | Link |
|---|---|
| EP (1) | EP3087515B1 (da) |
| JP (1) | JP6298167B2 (da) |
| DK (1) | DK3087515T3 (da) |
| ES (1) | ES2977140T3 (da) |
| WO (1) | WO2015099637A1 (da) |
Families Citing this family (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US10726946B2 (en) * | 2017-08-22 | 2020-07-28 | Schrödinger, Inc. | Methods and systems for calculating free energy differences using an alchemical restraint potential |
| 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 |
Family Cites Families (3)
| 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 |
| WO2008153963A1 (en) * | 2007-06-08 | 2008-12-18 | The Trustees Of The University Of Pennsylvania | Structure of compstatin-c3 complex and use for rational drug design |
| 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 |
-
2013
- 2013-12-23 ES ES13829025T patent/ES2977140T3/es active Active
- 2013-12-23 WO PCT/US2013/077372 patent/WO2015099637A1/en active Application Filing
- 2013-12-23 DK DK13829025.9T patent/DK3087515T3/da active
- 2013-12-23 EP EP13829025.9A patent/EP3087515B1/en active Active
- 2013-12-23 JP JP2016543112A patent/JP6298167B2/ja active Active
Also Published As
| Publication number | Publication date |
|---|---|
| ES2977140T3 (es) | 2024-08-19 |
| EP3087515A1 (en) | 2016-11-02 |
| WO2015099637A1 (en) | 2015-07-02 |
| JP6298167B2 (ja) | 2018-03-20 |
| JP2017509039A (ja) | 2017-03-30 |
| EP3087515B1 (en) | 2024-01-31 |
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