Rognan, D. | Chemogenomics Structural Group

Comparative evaluation of eight docking tools for docking and virtual screening accuracy

Eight docking programs (DOCK, FLEXX, FRED, GLIDE, GOLD, SLIDE, SURFLEX, and QXP) that can be used for either single-ligand docking or database screening have been compared for …

Kellenberger, E.

• Jan 1, 2004 • 1 min read

Modeling and Mutagenesis of the Binding Site of Calhex 231, a Novel Negative Allosteric Modulator of the Extracellular Ca2+-sensing Receptor

A model of the Ca2+-sensing receptor (CaSR) seven transmembrane domains was constructed based on the crystal structure of bovine rhodopsin.

Petrel, C.

• Dec 5, 2003 • 1 min read

Identification of the Binding Sites of the SR49059 Nonpeptide Antagonist into the V1a Vasopressin Receptor Using Sulfydryl-reactive Ligands and Cysteine Mutants as Chemical Sensors

To identify the binding site of the human V1a vasopressin receptor for the selective nonpeptide antagonist SR49059, we have developed a site-directed irreversible labeling strategy …

Tahtaoui, C.

• Oct 10, 2003 • 1 min read

GPCRs

Protein-based virtual screening of chemical databases. II. Are homology models of g-protein coupled receptors suitable targets?

The aim of the current study is to investigate whether homology models of G-Protein-Coupled Receptors (GPCRs) that are based on bovine rhodopsin are reliable enough to be used for …

Bissantz, C.

• Jan 1, 2003 • 1 min read

Animals

Probing the cysteine-34 position of endogenous serum albumin with thiol-binding doxorubicin derivatives. Improved efficacy of an acid-sensitive doxorubicin derivative with specific albumin-binding properties compared to that of the parent compound.

We have recently proposed a macromolecular prodrug strategy for improved cancer chemotherapy based on two features (Kratz, F.

Kratz, F.

• Dec 1, 2002 • 1 min read

Molecular Mimicry of an HLA-B27-derived Ligand of Arthritis-linked Subtypes with Chlamydial Proteins

HLA-B27 is strongly associated with spondyloarthropathies, including ankylosing spondylitis and reactive arthritis.

Ramos, M.

• Oct 4, 2002 • 1 min read

Alleles

Recovery of known T-cell epitopes by computational scanning of a viral genome.

A new computational method (EpiDock) is proposed for predicting peptide binding to class I MHC proteins, from the amino acid sequence of any protein of immunological interest.

Logean, A.

• Apr 1, 2002 • 1 min read

Cheminformatics

ConsDock: A new program for the consensus analysis of protein–ligand interactions

Protein-based virtual screening of chemical libraries is a powerful technique for identifying new molecules that may interact with a macromolecular target of interest.

Paul, N.

• Jan 1, 2002 • 1 min read

Amino Acid Sequence

A rationally designed oligopeptide shows significant conformational changes upon binding to sulphate ions.

Oligopeptides that interact with oxoanions were developed by rational design methods.

Demuth, C.

• Dec 1, 2001 • 1 min read

Fluorescence Polarization

Use of fluorescence polarization to monitor MHC-peptide interactions in solution.

We describe here fluorescence polarization-based methods to investigate class I MHC-peptide interactions in solution.

Dédier, S.

• Sep 1, 2001 • 1 min read