DK2695103T3 - Scoringsfunktion for bindingsaffinitet, der indbefatter en straftildelingsbetingelse - Google Patents
Scoringsfunktion for bindingsaffinitet, der indbefatter en straftildelingsbetingelse Download PDFInfo
- Publication number
- DK2695103T3 DK2695103T3 DK12768363.9T DK12768363T DK2695103T3 DK 2695103 T3 DK2695103 T3 DK 2695103T3 DK 12768363 T DK12768363 T DK 12768363T DK 2695103 T3 DK2695103 T3 DK 2695103T3
- Authority
- DK
- Denmark
- Prior art keywords
- scoring
- penalting
- condition
- function including
- affinity
- 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 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)
- Spectroscopy & Molecular Physics (AREA)
- Health & Medical Sciences (AREA)
- Physics & Mathematics (AREA)
- Life Sciences & Earth Sciences (AREA)
- General Health & Medical Sciences (AREA)
- Pharmacology & Pharmacy (AREA)
- Crystallography & Structural Chemistry (AREA)
- Medicinal Chemistry (AREA)
- Bioinformatics & Computational Biology (AREA)
- Theoretical Computer Science (AREA)
- Computing Systems (AREA)
- Biophysics (AREA)
- Biotechnology (AREA)
- Evolutionary Biology (AREA)
- Medical Informatics (AREA)
- Peptides Or Proteins (AREA)
- Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)
Applications Claiming Priority (2)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
US13/079,725 US8510058B2 (en) | 2011-04-04 | 2011-04-04 | Binding affinity scoring function penalizing compounds which make unfavorable hydrophobic contacts with localized water molecules in the receptor active site |
PCT/US2012/031976 WO2012138640A1 (en) | 2011-04-04 | 2012-04-03 | Binding affinity scoring function including a penalty term |
Publications (1)
Publication Number | Publication Date |
---|---|
DK2695103T3 true DK2695103T3 (da) | 2020-05-18 |
Family
ID=46928005
Family Applications (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
DK12768363.9T DK2695103T3 (da) | 2011-04-04 | 2012-04-03 | Scoringsfunktion for bindingsaffinitet, der indbefatter en straftildelingsbetingelse |
Country Status (5)
Country | Link |
---|---|
US (1) | US8510058B2 (da) |
EP (1) | EP2695103B1 (da) |
DK (1) | DK2695103T3 (da) |
ES (1) | ES2788504T3 (da) |
WO (1) | WO2012138640A1 (da) |
Family Cites Families (7)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US6665856B1 (en) | 2000-12-01 | 2003-12-16 | Numerical Technologies, Inc. | Displacing edge segments on a fabrication layout based on proximity effects model amplitudes for correcting proximity effects |
US7801685B2 (en) | 2004-08-19 | 2010-09-21 | Drug Design Methodologies, Llc | System and method for improved computer drug design |
US7904283B2 (en) | 2003-05-13 | 2011-03-08 | The Penn State Research Foundation | Quantum mechanics based method for scoring protein-ligand interactions |
PL1856244T3 (pl) | 2005-03-11 | 2014-03-31 | Schroedinger Llc | Przewidująca funkcja oceniająca do szacowania powinowactwa wiązania |
US7739091B2 (en) | 2006-03-23 | 2010-06-15 | The Research Foundation Of State University Of New York | Method for estimating protein-protein binding affinities |
DK2162842T3 (da) | 2007-05-14 | 2017-02-20 | Schrödinger Llc | Funktion til styrkevurdering af bindingsaffinitet, der indbefatter en faktor for omgivelserne af en ringgruppe |
US7756674B2 (en) | 2007-08-03 | 2010-07-13 | The Trustees Of Columbia University In The City Of New York | Methods of calculating differences of binding affinities between congeneric pairs of ligands by way of a displaced solvent functional |
-
2011
- 2011-04-04 US US13/079,725 patent/US8510058B2/en active Active
-
2012
- 2012-04-03 DK DK12768363.9T patent/DK2695103T3/da active
- 2012-04-03 WO PCT/US2012/031976 patent/WO2012138640A1/en active Application Filing
- 2012-04-03 ES ES12768363T patent/ES2788504T3/es active Active
- 2012-04-03 EP EP12768363.9A patent/EP2695103B1/en active Active
Also Published As
Publication number | Publication date |
---|---|
WO2012138640A1 (en) | 2012-10-11 |
EP2695103A1 (en) | 2014-02-12 |
US8510058B2 (en) | 2013-08-13 |
EP2695103A4 (en) | 2014-09-10 |
ES2788504T3 (es) | 2020-10-21 |
US20120252683A1 (en) | 2012-10-04 |
EP2695103B1 (en) | 2020-02-26 |
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