CA2392086A1 - A process for identifying the active site in a biological target - Google Patents

A process for identifying the active site in a biological target Download PDF

Info

Publication number
CA2392086A1
CA2392086A1 CA002392086A CA2392086A CA2392086A1 CA 2392086 A1 CA2392086 A1 CA 2392086A1 CA 002392086 A CA002392086 A CA 002392086A CA 2392086 A CA2392086 A CA 2392086A CA 2392086 A1 CA2392086 A1 CA 2392086A1
Authority
CA
Canada
Prior art keywords
type
ligand
target
ligands
targets
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Abandoned
Application number
CA002392086A
Other languages
English (en)
French (fr)
Inventor
Torbjorn Lundstedt
Per Andersson
Jarl Wikberg
Ruta Muceniece
Peteris Prusis
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
GENETTA SOFT AB
Original Assignee
Individual
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by Individual filed Critical Individual
Publication of CA2392086A1 publication Critical patent/CA2392086A1/en
Abandoned legal-status Critical Current

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
    • 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

Landscapes

  • Life Sciences & Earth Sciences (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Physics & Mathematics (AREA)
  • Chemical & Material Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Biophysics (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Biotechnology (AREA)
  • Evolutionary Biology (AREA)
  • General Health & Medical Sciences (AREA)
  • Theoretical Computer Science (AREA)
  • Pharmacology & Pharmacy (AREA)
  • Medicinal Chemistry (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
  • Information Retrieval, Db Structures And Fs Structures Therefor (AREA)
  • Peptides Or Proteins (AREA)
CA002392086A 1999-11-18 2000-11-20 A process for identifying the active site in a biological target Abandoned CA2392086A1 (en)

Applications Claiming Priority (3)

Application Number Priority Date Filing Date Title
GB9927346.8 1999-11-18
GBGB9927346.8A GB9927346D0 (en) 1999-11-18 1999-11-18 Method for analysis and design of entities of a chemical or biochemical nature
PCT/GB2000/004420 WO2001036980A2 (en) 1999-11-18 2000-11-20 A process for identifying the active site in a biological target

Publications (1)

Publication Number Publication Date
CA2392086A1 true CA2392086A1 (en) 2001-05-25

Family

ID=10864777

Family Applications (1)

Application Number Title Priority Date Filing Date
CA002392086A Abandoned CA2392086A1 (en) 1999-11-18 2000-11-20 A process for identifying the active site in a biological target

Country Status (8)

Country Link
EP (1) EP1232466A2 (zh)
AU (1) AU1530501A (zh)
CA (1) CA2392086A1 (zh)
GB (1) GB9927346D0 (zh)
HK (1) HK1049218A1 (zh)
NZ (1) NZ518980A (zh)
WO (1) WO2001036980A2 (zh)
ZA (1) ZA200203963B (zh)

Families Citing this family (9)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
IL138214A0 (en) 1998-03-09 2001-10-31 Zealand Pharmaceuticals As Pharmacolgically active peptide conjugates having a reduced tendency towards enzymatic hydrolysis
SE9801571D0 (sv) 1998-05-05 1998-05-05 Wapharm Ab Melanokortin-1-receptorselektiva föreningar
EP1209610A1 (fr) * 2000-11-28 2002-05-29 Valentin Capital Management Dispositif et procédé de détermination de données d'affinité entre une cible et un ligand
WO2002044990A2 (en) * 2000-11-28 2002-06-06 Valentin Capital Management Apparatus and method for determining affinity data between a target and a ligand
US20030158671A1 (en) * 2001-07-18 2003-08-21 Structural Genomix, Inc. Systems and methods for predicting active site residues in a protein
WO2003040994A2 (en) * 2001-11-02 2003-05-15 Arqule, Inc. Cyp2c9 binding models
DE10241793A1 (de) * 2002-09-06 2004-06-17 Roos, Gudrun, Dr. Vorrichtung zur Ermittlung der Wirksamkeit von Pflanzenextrakten
US8466104B2 (en) 2005-08-26 2013-06-18 Abbvie Inc. Therapeutically active alpha MSH analogues
US20130280238A1 (en) * 2012-04-24 2013-10-24 Laboratory Corporation Of America Holdings Methods and Systems for Identification of a Protein Binding Site

Family Cites Families (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5587293A (en) * 1994-01-06 1996-12-24 Terrapin Technologies, Inc. Method to identify binding partners
CA2298629A1 (en) * 1997-08-01 1999-02-11 Novalon Pharmaceutical Corporation Method of identifying and developing drug leads
AU1925699A (en) * 1997-12-18 1999-07-05 Sepracor, Inc. Methods for the simultaneous identification of novel biological targets and leadstructures for drug development

Also Published As

Publication number Publication date
GB9927346D0 (en) 2000-01-12
AU1530501A (en) 2001-05-30
NZ518980A (en) 2005-05-27
ZA200203963B (en) 2003-05-19
WO2001036980A3 (en) 2002-03-14
EP1232466A2 (en) 2002-08-21
WO2001036980A2 (en) 2001-05-25
HK1049218A1 (zh) 2003-05-02

Similar Documents

Publication Publication Date Title
Ribeiro et al. A chemical perspective on allostery
Alexander et al. De novo high-resolution protein structure determination from sparse spin-labeling EPR data
Campbell et al. Ligand binding: functional site location, similarity and docking
Reddy et al. Free energy calculations in rational drug design
Tian et al. Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses
Razavi et al. Computational screening and selection of cyclic peptide hairpin mimetics by molecular simulation and kinetic network models
Jespers et al. QresFEP: an automated protocol for free energy calculations of protein mutations in Q
Pfleger et al. Ensemble-and rigidity theory-based perturbation approach to analyze dynamic allostery
Jagger et al. Multiscale simulation approaches to modeling drug–protein binding
Cruciani et al. Peptide studies by means of principal properties of amino acids derived from MIF descriptors
Marillet et al. High‐resolution crystal structures leverage protein binding affinity predictions
CA2392086A1 (en) A process for identifying the active site in a biological target
Wikberg et al. Proteochemometrics: a tool for modeling the molecular interaction space
Mahmoodi-Reihani et al. In silico rational design and virtual screening of bioactive peptides based on QSAR modeling
Neuwald Gleaning structural and functional information from correlations in protein multiple sequence alignments
Bogetti et al. A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimetics
Tao et al. Calculating partition coefficients of peptides by the addition method
US6622094B2 (en) Method for determining relative energies of two or more different molecules
Prusis et al. Prediction of indirect interactions in proteins
Gallardo et al. Protein–nucleic acid interactions for RNA polymerase II elongation factors by molecular dynamics simulations
Treyde et al. Bond dissociation energies of X–H bonds in proteins
Punia et al. Computation of the protein conformational transition pathway on ligand binding by linear response-driven molecular dynamics
Mai et al. Exploring PROTAC cooperativity with coarse-grained alchemical methods
Poudel et al. Activation-Induced Reorganization of Energy Transport Networks in the β2 Adrenergic Receptor
Chipot Free energy calculations in biological systems. How useful are they in practice?

Legal Events

Date Code Title Description
EEER Examination request
FZDE Discontinued