Search Results - "Rognan, D."
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Chemogenomic approaches to rational drug design
Published in British journal of pharmacology (01-09-2007)“…Paradigms in drug design and discovery are changing at a significant pace. Concomitant to the sequencing of over 180 several genomes, the high‐throughput…”
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Towards the Next Generation of Computational Chemogenomics Tools
Published in Molecular informatics (01-12-2013)Get full text
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
Published in Journal of medicinal chemistry (14-12-2000)“…Three different database docking programs (Dock, FlexX, Gold) have been used in combination with seven scoring functions (Chemscore, Dock, FlexX, Fresno, Gold,…”
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sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank
Published in Journal of chemical information and modeling (01-03-2006)“…The sc-PDB is a collection of 6 415 three-dimensional structures of binding sites found in the Protein Data Bank (PDB). Binding sites were extracted from all…”
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Targeting the cis‐dimerization of LINGO‐1 with low MW compounds affects its downstream signalling
Published in British journal of clinical pharmacology (01-02-2015)“…Background and Purpose The transmembrane protein LINGO‐1 is a negative regulator in the nervous system mainly affecting axonal regeneration, neuronal survival,…”
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Behavioral and neurochemical characterization of TrkB-dependent mechanisms of agomelatine in glucocorticoid receptor-impaired mice
Published in European neuropsychopharmacology (01-01-2016)“…Abstract Growing evidence indicates that impairment of the stress response, in particular the negative feedback regulation mechanism exerted by the…”
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Acute and chronic intervention with a TrkB receptor agonist rescues spatial memory deficits in an Alzheimer’s disease mouse model
Published in European neuropsychopharmacology (01-10-2016)Get full text
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Development and virtual screening of target libraries
Published in Journal of physiology, Paris (01-03-2006)“…The concomitant development of in silico screening technologies and of three-dimensional information on therapeutically relevant macromolecular targets makes…”
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1010 Use of an α5β1 Small Non-peptidic Antagonist to Inhibit Glioblastoma Migration Fostered by Integrin Expression
Published in European journal of cancer (1990) (01-07-2012)Get full text
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Binding Properties of Pyochelin and Structurally Related Molecules to FptA of Pseudomonas aeruginosa
Published in Journal of molecular biology (14-04-2006)“…Pyochelin (Pch) is a siderophore that is produced in iron‐limited conditions, by both Pseudomonas aeruginosa and Burkholderia cepacia. This iron uptake pathway…”
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Design of Small-Sized Libraries by Combinatorial Assembly of Linkers and Functional Groups to a Given Scaffold: Application to the Structure-Based Optimization of a Phosphodiesterase 4 Inhibitor
Published in Journal of medicinal chemistry (02-06-2005)“…Combinatorial chemistry and library design have been reconciled by applying simple medicinal chemistry concepts to virtual library design. The herein reported…”
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N,N‘-Linked Oligoureas as Foldamers: Chain Length Requirements for Helix Formation in Protic Solvent Investigated by Circular Dichroism, NMR Spectroscopy, and Molecular Dynamics
Published in Journal of the American Chemical Society (23-02-2005)“…N,N‘-Linked oligoureas with proteinogenic side chains are peptide backbone mimetics belonging to the γ-peptide lineage. In pyridine, heptamer 4 adopts a stable…”
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Key Amino Acids Located within the Transmembrane Domains 5 and 7 Account for the Pharmacological Specificity of the Human V1b Vasopressin Receptor
Published in Molecular endocrinology (Baltimore, Md.) (01-11-2004)“…In mammals, the vasopressin V1b receptor (V1b-R) is known to regulate ACTH secretion and, more recently, stress and anxiety. The characterization of the…”
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Design of nevirapine derivatives insensitive to the K103N and Y181C HIV-1 reverse transcriptase mutants
Published in SAR and QSAR in environmental research (01-04-2006)“…Nevirapine (Viramune®) belongs to the first generation of non-nucleoside reverse transcriptase inhibitors (NNRTIs). Its efficiency is limited by drug resistant…”
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Identification and characterisation of the dopamine receptor II from the cat flea Ctenocephalides felis (CfDopRII)
Published in Insect biochemistry and molecular biology (01-10-2006)“…G protein-coupled receptors (GPCRs) represent a protein family with a wide range of functions. Approximately 30% of human drug targets are GPCRs, illustrating…”
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Molecular Dynamics Simulation of MHC-Peptide Complexes as a Tool for Predicting Potential T Cell Epitopes
Published in Biochemistry (Easton) (01-09-1994)“…The class I major histocompatibility complex-encoded HLA-B*2705 protein was simulated in complex with six different peptides exhibiting unexpected…”
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Rational design of nonnatural peptides as high-affinity ligands for the HLA-B2705 human leukocyte antigen
Published in Proceedings of the National Academy of Sciences - PNAS (31-01-1995)“…From the three-dimensional structure of the class I major histocompatibility complex (MHC) HLA-B*2705 protein, several nonnatural peptides were designed either…”
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
Published in Proteins, structure, function, and bioinformatics (01-11-2004)“…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…”
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NMR-restrained docking of a peptidic inhibitor to the N-terminal domain of the phosphoenolpyruvate:sugar phosphotransferase enzyme I
Published in Journal of computer-aided molecular design (01-02-2001)“…Starting from the NMR structure of the binary complex between the N-terminal domain of the unphosphorylated enzyme I (EIN) of the phosphoenolpyruvate:sugar…”
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