ATE359561T1 - Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen - Google Patents
Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielenInfo
- Publication number
- ATE359561T1 ATE359561T1 AT98925162T AT98925162T ATE359561T1 AT E359561 T1 ATE359561 T1 AT E359561T1 AT 98925162 T AT98925162 T AT 98925162T AT 98925162 T AT98925162 T AT 98925162T AT E359561 T1 ATE359561 T1 AT E359561T1
- Authority
- AT
- Austria
- Prior art keywords
- binding
- targets
- binding targets
- optimal
- protein
- 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
-
- C—CHEMISTRY; METALLURGY
- C07—ORGANIC CHEMISTRY
- C07K—PEPTIDES
- C07K1/00—General methods for the preparation of peptides, i.e. processes for the organic chemical preparation of peptides or proteins of any length
-
- 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
- G16B—BIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
- G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
- G16B20/30—Detection of binding sites or motifs
-
- C—CHEMISTRY; METALLURGY
- C07—ORGANIC CHEMISTRY
- C07K—PEPTIDES
- C07K2299/00—Coordinates from 3D structures of peptides, e.g. proteins or enzymes
-
- 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
- G16B20/00—ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations
Landscapes
- Chemical & Material Sciences (AREA)
- Life Sciences & Earth Sciences (AREA)
- Health & Medical Sciences (AREA)
- Physics & Mathematics (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Engineering & Computer Science (AREA)
- Bioinformatics & Cheminformatics (AREA)
- General Health & Medical Sciences (AREA)
- Biophysics (AREA)
- Biotechnology (AREA)
- Medical Informatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Theoretical Computer Science (AREA)
- Evolutionary Biology (AREA)
- Genetics & Genomics (AREA)
- Medicinal Chemistry (AREA)
- Analytical Chemistry (AREA)
- Crystallography & Structural Chemistry (AREA)
- Molecular Biology (AREA)
- Proteomics, Peptides & Aminoacids (AREA)
- Organic Chemistry (AREA)
- Pharmacology & Pharmacy (AREA)
- Biochemistry (AREA)
- Peptides Or Proteins (AREA)
- Medicines That Contain Protein Lipid Enzymes And Other Medicines (AREA)
- Steroid Compounds (AREA)
Applications Claiming Priority (2)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
US4827497P | 1997-06-02 | 1997-06-02 | |
US6649597P | 1997-11-25 | 1997-11-25 |
Publications (1)
Publication Number | Publication Date |
---|---|
ATE359561T1 true ATE359561T1 (de) | 2007-05-15 |
Family
ID=26725962
Family Applications (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
AT98925162T ATE359561T1 (de) | 1997-06-02 | 1998-06-02 | Rechnerverfahren freie energieberechnung für ligandenentwurf verwendend und die voraussage von bindenden zielen |
Country Status (7)
Country | Link |
---|---|
US (3) | US6226603B1 (de) |
EP (1) | EP1025521B1 (de) |
AT (1) | ATE359561T1 (de) |
CA (1) | CA2292697C (de) |
DE (1) | DE69837555T2 (de) |
ES (1) | ES2285774T3 (de) |
WO (1) | WO1998054665A1 (de) |
Families Citing this family (57)
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US6027711A (en) * | 1995-06-07 | 2000-02-22 | Rhomed Incorporated | Structurally determined metallo-constructs and applications |
AU1760001A (en) * | 1999-11-10 | 2001-06-06 | Quest Diagnostics Investments Incorporated | Use of computationally derived protein structures of genetic polymorphisms in pharmacogenomics and clinical applications |
TW486653B (en) * | 2000-03-17 | 2002-05-11 | Hitachi Ltd | Chemical material integrated management system and method thereof |
AU2001250955A1 (en) * | 2000-03-23 | 2001-10-03 | California Institute Of Technology | Method and apparatus for predicting ligand binding interactions |
CA2346588A1 (en) * | 2000-05-08 | 2001-11-08 | Molecular Simulations Inc. | Methods and systems for estimating binding affinity |
AU2001290731A1 (en) * | 2000-09-12 | 2002-03-26 | Johns Hopkins University | Structural prediction of allosterism |
AU2002213594A1 (en) * | 2000-09-20 | 2002-04-02 | Yuko Seino | Reaction detecting method, immunoreaction detecting method and device |
WO2002044990A2 (en) * | 2000-11-28 | 2002-06-06 | Valentin Capital Management | Apparatus and method for determining affinity data between a target and a ligand |
EP1209610A1 (de) * | 2000-11-28 | 2002-05-29 | Valentin Capital Management | Verfahren und Vorrichtung zur Bestimmung von Ligand/Ziel-Affinitätsdaten |
US20050014193A1 (en) * | 2003-06-17 | 2005-01-20 | Sharma Shubh D. | Identification of target-specific folding sites in peptides and proteins |
US7351690B2 (en) * | 2000-12-19 | 2008-04-01 | Palatin Technologies, Inc. | Knockout identification of target-specific sites in peptides |
WO2002054063A1 (en) * | 2001-01-04 | 2002-07-11 | Yeda Research And Development Co. Ltd. | Database system and method useful for predicting the effect of amino acid substitutions on protein structure and stability |
JP2005512161A (ja) * | 2001-03-12 | 2005-04-28 | ボード オブ レジェンツ,ザ ユニバーシティー オブ テキサス システム | ペプチドおよびタンパク質の立体配座アンサンブルの列挙およびリガンド親和性分析のためのコンピュータベースのストラテジー |
AU2002255897A1 (en) * | 2001-03-12 | 2002-09-24 | Board Of Regents, University Of Texas System | Ensemble-based strategy for the design of protein pharmaceuticals |
US20040005309A1 (en) * | 2002-05-29 | 2004-01-08 | Symbiontics, Inc. | Targeted therapeutic proteins |
US7629309B2 (en) * | 2002-05-29 | 2009-12-08 | Zystor Therapeutics, Inc. | Targeted therapeutic proteins |
WO2002087510A2 (en) * | 2001-04-30 | 2002-11-07 | Symbiontics, Inc. | Subcellular targeting of therapeutic proteins |
US7560424B2 (en) * | 2001-04-30 | 2009-07-14 | Zystor Therapeutics, Inc. | Targeted therapeutic proteins |
WO2002103321A2 (en) * | 2001-06-14 | 2002-12-27 | Anadys Pharmaceuticals, Inc. | Methods of screening for ligands of target molecules |
US7107156B2 (en) * | 2001-07-23 | 2006-09-12 | Accelrys Software Inc. | Method and apparatus for estimating solvation energies of membrane bound molecules |
US20030072761A1 (en) * | 2001-10-16 | 2003-04-17 | Lebowitz Jonathan | Methods and compositions for targeting proteins across the blood brain barrier |
US20090182542A9 (en) * | 2001-12-22 | 2009-07-16 | Hilton Jeremy P | Hybrid classical-quantum computer architecture for molecular modeling |
US6671628B2 (en) * | 2002-03-04 | 2003-12-30 | Chemnavigator, Inc. | Methods for identifying a molecule that may bind to a target molecule |
WO2003083438A2 (en) * | 2002-03-26 | 2003-10-09 | Carnegie Mellon University | Methods and systems for molecular modeling |
ATE528320T1 (de) | 2002-05-10 | 2011-10-15 | Bio Layer Pty Ltd | Erzeugung von oberflächenbeschichtungsdivergenz |
US20040002108A1 (en) * | 2002-05-23 | 2004-01-01 | Vince Hilser | Predicting the significance of single nucleotide polymorphisms (SNPs) using ensemble-based structural energetics |
WO2003105058A2 (en) * | 2002-06-10 | 2003-12-18 | Algonomics N.V. | Method, computing routine, device for predicting properties of mhc/peptide complexes, and data and peptides produced therefrom |
US20040034481A1 (en) * | 2002-08-16 | 2004-02-19 | Hurst John R. | Methods for identifying a prospective binding site on a target molecule and for characterizing a site on a target molecule |
WO2004022737A1 (ja) * | 2002-09-03 | 2004-03-18 | Sei-Ichi Tanuma | 生理活性ペプチドの設計法及びその用途 |
US7587286B2 (en) * | 2003-03-31 | 2009-09-08 | Xencor, Inc. | Methods for rational pegylation of proteins |
US7642340B2 (en) | 2003-03-31 | 2010-01-05 | Xencor, Inc. | PEGylated TNF-α variant proteins |
US7610156B2 (en) * | 2003-03-31 | 2009-10-27 | Xencor, Inc. | Methods for rational pegylation of proteins |
AU2004296412B2 (en) * | 2003-12-12 | 2011-03-10 | Anteo Technologies Pty Ltd | A method for designing surfaces |
ES2344302T3 (es) * | 2004-02-10 | 2010-08-24 | Zystor Therapeutics , Inc. | Alfa glucosidasa acida y fragmentos de la misma. |
US20070239366A1 (en) * | 2004-06-05 | 2007-10-11 | Hilton Jeremy P | Hybrid classical-quantum computer architecture for molecular modeling |
US8168445B2 (en) | 2004-07-02 | 2012-05-01 | Bio-Layer Pty Limited | Use of metal complexes |
US20060052943A1 (en) * | 2004-07-28 | 2006-03-09 | Karthik Ramani | Architectures, queries, data stores, and interfaces for proteins and drug molecules |
US8117902B2 (en) * | 2005-11-03 | 2012-02-21 | University Of Massachusetts | Nanopatterned surfaces and related methods for selective adhesion, sensing and separation |
AU2006332457A1 (en) * | 2005-12-30 | 2007-07-12 | Bio-Layer Pty Limited | Binding of molecules |
CN101443353A (zh) * | 2006-03-15 | 2009-05-27 | Csir公司 | 谷氨酰胺合成酶活性的调节 |
EP1916516A1 (de) * | 2006-10-27 | 2008-04-30 | Bayer CropScience AG | Methode für die Ermittlung der Intra- und intermolekularen Interaktionen in einer wässrigen Lösung |
AU2007322123A1 (en) * | 2006-11-13 | 2008-05-29 | Biomarin Pharmaceutical Inc. | Methods for treating Pompe disease |
US20090006059A1 (en) * | 2007-06-27 | 2009-01-01 | Nidhi Arora | Systems and methods for mapping binding site volumes in macromolecules |
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 |
US8244504B1 (en) | 2007-12-24 | 2012-08-14 | The University Of North Carolina At Charlotte | Computer implemented system for quantifying stability and flexibility relationships in macromolecules |
US8374828B1 (en) | 2007-12-24 | 2013-02-12 | The University Of North Carolina At Charlotte | Computer implemented system for protein and drug target design utilizing quantified stability and flexibility relationships to control function |
CN102066422B (zh) | 2008-05-07 | 2015-07-22 | 宝玛瑞制药公司 | 溶酶体靶向肽及其应用 |
EP3075386B1 (de) | 2009-06-17 | 2019-10-16 | BioMarin Pharmaceutical Inc. | Formulierungen für lysosomale enzyme |
WO2012070968A1 (ru) | 2010-11-22 | 2012-05-31 | Farber Boris Slavinovich | Способ молекулярного дизайна и синтеза лечебных и профилактических лекарст- венных препаратов |
WO2013097012A1 (pt) * | 2011-12-30 | 2013-07-04 | Embrapa - Empresa Brasileira De Pesquisa Agropecuária | Inibidores das enzimas poligalacturonases de fungos fitopatogênicos |
EP4050609A1 (de) * | 2012-04-24 | 2022-08-31 | Laboratory Corporation of America Holdings | Verfahren und systeme zur identifikation einer proteinbindungsstelle |
CN103870644B (zh) * | 2014-03-11 | 2016-08-03 | 中国石油大学(华东) | 一种识别MoP催化剂脱氮活性位的方法 |
WO2016178972A2 (en) | 2015-05-01 | 2016-11-10 | Schrodinger, Llc | Physics-based computational methods for predicting compound solubility |
CA3004593A1 (en) * | 2015-11-09 | 2017-05-18 | The University Of British Columbia | Systems and methods for predicting misfolded protein epitopes by collective coordinate biasing |
US11728011B2 (en) | 2019-04-29 | 2023-08-15 | International Business Machines Corporation | System and method for molecular design on a quantum computer |
IT201900022545A1 (it) | 2019-11-29 | 2021-05-29 | Univ Degli Studi Di Bari Aldo Moro | Metodo per l’identificazione di regioni di legame specifiche di deidrogenasi fad/nadh-dipendenti di mammiferi e/o di microorganismi patogeni per uomo, altri mammiferi e piante, per il disegno di nuovi farmaci |
WO2023172635A1 (en) * | 2022-03-08 | 2023-09-14 | Emory University | Predictive model for variants associated with drug resistance and theranostic applications thereof |
Family Cites Families (6)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US5331573A (en) | 1990-12-14 | 1994-07-19 | Balaji Vitukudi N | Method of design of compounds that mimic conformational features of selected peptides |
US5642292A (en) * | 1992-03-27 | 1997-06-24 | Akiko Itai | Methods for searching stable docking models of biopolymer-ligand molecule complex |
US5434796A (en) * | 1993-06-30 | 1995-07-18 | Daylight Chemical Information Systems, Inc. | Method and apparatus for designing molecules with desired properties by evolving successive populations |
US5495423A (en) * | 1993-10-25 | 1996-02-27 | Trustees Of Boston University | General strategy for vaccine and drug design |
US5867402A (en) * | 1995-06-23 | 1999-02-02 | The United States Of America As Represented By The Department Of Health And Human Services | Computational analysis of nucleic acid information defines binding sites |
US5854992A (en) * | 1996-09-26 | 1998-12-29 | President And Fellows Of Harvard College | System and method for structure-based drug design that includes accurate prediction of binding free energy |
-
1998
- 1998-06-02 CA CA002292697A patent/CA2292697C/en not_active Expired - Fee Related
- 1998-06-02 US US09/089,097 patent/US6226603B1/en not_active Expired - Fee Related
- 1998-06-02 ES ES98925162T patent/ES2285774T3/es not_active Expired - Lifetime
- 1998-06-02 WO PCT/US1998/011261 patent/WO1998054665A1/en active IP Right Grant
- 1998-06-02 AT AT98925162T patent/ATE359561T1/de not_active IP Right Cessation
- 1998-06-02 EP EP98925162A patent/EP1025521B1/de not_active Expired - Lifetime
- 1998-06-02 DE DE69837555T patent/DE69837555T2/de not_active Expired - Fee Related
-
2000
- 2000-12-13 US US09/734,696 patent/US6772073B2/en not_active Expired - Fee Related
-
2004
- 2004-05-21 US US10/849,941 patent/US20050010368A1/en not_active Abandoned
Also Published As
Publication number | Publication date |
---|---|
EP1025521B1 (de) | 2007-04-11 |
CA2292697C (en) | 2006-08-08 |
US6772073B2 (en) | 2004-08-03 |
ES2285774T3 (es) | 2007-11-16 |
DE69837555D1 (de) | 2007-05-24 |
US20010000807A1 (en) | 2001-05-03 |
DE69837555T2 (de) | 2007-12-20 |
CA2292697A1 (en) | 1998-12-03 |
EP1025521A4 (de) | 2000-11-29 |
US20050010368A1 (en) | 2005-01-13 |
WO1998054665A1 (en) | 1998-12-03 |
US6226603B1 (en) | 2001-05-01 |
EP1025521A1 (de) | 2000-08-09 |
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Legal Events
Date | Code | Title | Description |
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RER | Ceased as to paragraph 5 lit. 3 law introducing patent treaties |