Výsledky vyhledávání - "Virginie Y. Martiny"

Akademický článek

In silico mechanistic profiling to probe small molecule binding to sulfotransferases.

Autor: Virginie Y Martiny, Pablo Carbonell, David Lagorce, Bruno O Villoutreix, Gautier Moroy, Maria A Miteva

Publikováno v: PLoS ONE, Vol 8, Iss 9, p e73587 (2013)

Drug metabolizing enzymes play a key role in the metabolism, elimination and detoxification of xenobiotics, drugs and endogenous molecules. While their principal role is to detoxify organisms by modifying compounds, such as pollutants or drugs, for a

Externí odkaz: https://doaj.org/article/13024b9923fb480c877f386bda11f813

Zobrazit plný text záznamu

Shape-Based Descriptors for Efficient Structure-Based Fragment Growing

Autor: Virginie Y. Martiny, Patrick Penner, Arnaud Gohier, Marcus Gastreich, Pierre Ducrot, David Brown, Matthias Rarey

Publikováno v: Journal of chemical information and modeling. 60(12)

Structure-based fragment growing is one of the key techniques in fragment-based drug design. Fragment growing is commonly practiced based on structural and biophysical data. Computational workflows are employed to predict which fragment elaborations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ef16ad6f6b59d290fce1c4acdd0709f
https://pubmed.ncbi.nlm.nih.gov/33196169

Zobrazit plný text záznamu

Advances in Molecular Modeling of Human Cytochrome P450 Polymorphism

Autor: Virginie Y. Martiny, Maria A. Miteva

Publikováno v: Journal of Molecular Biology. 425:3978-3992

Cytochrome P450 (CYP) is a supergene family of metabolizing enzymes involved in the phase I metabolism of drugs and endogenous compounds. CYP oxidation often leads to inactive drug metabolites or to highly toxic or carcinogenic metabolites involved i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0748bd14745b1f9d60239252b077b5e7
https://doi.org/10.1016/j.jmb.2013.07.010

Zobrazit plný text záznamu

Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets

Autor: Virginie Y. Martiny, Edithe Selwa, Bogdan I. Iorga

Publikováno v: Journal of Computer-Aided Molecular Design
Journal of Computer-Aided Molecular Design, Springer Verlag, 2016, 30 (9), pp.829-839. ⟨10.1007/s10822-016-9983-3⟩

International audience; The D3R Grand Challenge 2015 was focused on two protein targets: Heat Shock Protein 90 (HSP90) and Mitogen-Activated Protein Kinase Kinase Kinase Kinase 4 (MAP4K4). We used a protocol involving a preliminary analysis of the av

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a341e6ea472cf0e4bc7a4fa0ab783f8
https://pubmed.ncbi.nlm.nih.gov/27699554

Zobrazit plný text záznamu

Blind Pose Prediction, Scoring, and Affinity Ranking of the CSAR 2014 Dataset

Autor: Virginie Y. Martiny, François Martz, Bogdan I. Iorga, Edithe Selwa

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2016, 56 (6), pp.996-1003. ⟨10.1021/acs.jcim.5b00337⟩
Journal of Chemical Information and Modeling, 2016, 56 (6), pp.996-1003. ⟨10.1021/acs.jcim.5b00337⟩

International audience; The 2014 CSAR Benchmark Exercise was focused on three protein targets: coagulation factor Xa, spleen tyrosine kinase, and bacterial tRNA methyltransferase. Our protocol involved a preliminary analysis of the structural informa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5bcc87edd2deae828bac887463390af9
https://www.hal.inserm.fr/inserm-02193792

Zobrazit plný text záznamu

Integrated structure- and ligand-based in silico approach to predict inhibition of cytochrome P450 2D6

Autor: Gautier Moroy, Florent Chevillard, Philippe Vayer, Pablo Carbonell, Arnaud Nicot, Bruno O. Villoutreix, Maria A. Miteva, Virginie Y. Martiny

Publikováno v: Bioinformatics
Bioinformatics, Oxford University Press (OUP), 2015, 31 (24), pp.3930-7. ⟨10.1093/bioinformatics/btv486⟩
Bioinformatics, 2015, 31 (24), pp.3930-7. ⟨10.1093/bioinformatics/btv486⟩
University of Manchester-PURE

Motivation: Cytochrome P450 (CYP) is a superfamily of enzymes responsible for the metabolism of drugs, xenobiotics and endogenous compounds. CYP2D6 metabolizes about 30% of drugs and predicting potential CYP2D6 inhibition is important in early-stage

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfeaf09f48297c62805308cd306ccbf9
https://www.hal.inserm.fr/inserm-02146557/document

Zobrazit plný text záznamu

Chemoinformatic and Chemogenomic Approach to ADMET

Autor: Andrew M. Davis, Maria A. Miteva, Michael Wiese, Virginie Y. Martiny, Ilza Pajeva

Publikováno v: Predictive ADMET: Integrative Approaches in Drug Discovery and Development

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::76134e5e1bb6d8b96cf12e3f82134f18
https://doi.org/10.1002/9781118783344.ch7

Zobrazit plný text záznamu

Rational design of small-molecule stabilizers of spermine synthase dimer by virtual screening and free energy-based approach

Autor: Zhe Zhang, David Lagorce, Emil Alexov, Virginie Y. Martiny, Maria A. Miteva, Yoshihiko Ikeguchi

Publikováno v: PLoS ONE, Vol 9, Iss 10, p e110884 (2014)
PLoS ONE

Snyder-Robinson Syndrome (SRS) is a rare mental retardation disorder which is caused by the malfunctioning of an enzyme, the spermine synthase (SMS), which functions as a homo-dimer. The malfunctioning of SMS in SRS patients is associated with severa

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca27c4ced8eeedc3221e35f57cf57301
http://europepmc.org/articles/PMC4207787?pdf=render

Zobrazit plný text záznamu

In Silico Mechanistic Profiling to Probe Small Molecule Binding to Sulfotransferases

Autor: Pablo Carbonell, Gautier Moroy, Bruno O. Villoutreix, Maria A. Miteva, David Lagorce, Virginie Y. Martiny

Publikováno v: PLoS ONE
PLoS ONE, Vol 8, Iss 9, p e73587 (2013)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df34ff7e23334479f964e7ad71caccb9
http://europepmc.org/articles/PMC3765257

Zobrazit plný text záznamu

Toward in silico structure-based ADMET prediction in drug discovery

Autor: Gautier Moroy, Bruno O. Villoutreix, Philippe Vayer, Maria A. Miteva, Virginie Y. Martiny

Publikováno v: Drug discovery today. 17(1-2)

Quantitative structure–activity relationship (QSAR) methods and related approaches have been used to investigate the molecular features that influence the absorption, distribution, metabolism, excretion and toxicity (ADMET) of drugs. As the three-d

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8fd1d0e444a8bc2a49c55a902abf208b
https://pubmed.ncbi.nlm.nih.gov/22056716

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání