Zobrazeno 1 - 10
of 33
pro vyhledávání: '"Nicolas Froloff"'
Autor:
Nicolas Wicker, Nicolas Froloff, Wolfgang Raffelsberger, Olivier Poch, Myriam Maumy, Ravi Kiran Reddy Kalathur, Claude Berge
Publikováno v:
Journal of Computational Biology
Journal of Computational Biology, 2010, 17 (5), pp.723-732. ⟨10.1089/cmb.2009.0126⟩
Journal of Computational Biology, 2010, 17 (5), pp.723-732. ⟨10.1089/cmb.2009.0126⟩
Large multidimensional data matrices are frequent in biology. However, statistical methods often have difficulties dealing with such matrices because they contain very complex data sets. Consequently variable selection and dimensionality reduction me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5cfddeed3bd41c5505f52a7b0d6f0fbc
https://doi.org/10.1089/cmb.2009.0126
https://doi.org/10.1089/cmb.2009.0126
Autor:
Sandra Merrick, Frédérique Barbosa, Nicolas Froloff, Boryeu Mao, Wei Shi, Kelly Kamm, Cheryl Wu, Rafael Gozalbes, Eric Wong, Jacques Migeon, Chester Costales
Publikováno v:
Journal of Chemical Information and Modeling. 46:2125-2134
We report the QSAR modeling of cytochrome P450 3A4 (CYP3A4) enzyme inhibition using four large data sets of in vitro data. These data sets consist of marketed drugs and drug-like compounds all tested in four assays measuring the inhibition of the met
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5e4c22145439ec52828e36a0cb57087
https://doi.org/10.1021/ci0600915
https://doi.org/10.1021/ci0600915
Autor:
Catherine Rolland, Dragos Horvath, Laurent Coussy, Rafael Gozalbes, Frédéric Revah, Nicolas Froloff, Marie-France Paugam, Eric Nicolaï, Frédérique Barbosa, Boryeu Mao
Publikováno v:
QSAR & Combinatorial Science. 24:508-516
An innovative approach has been developed in order to construct new GPCR focused libraries. Experimental binding data generated in house from 1939 diverse drug and drug-like compounds on 40 GPCR targets were used to develop and validate a "global GPC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19f6c95f5da7bd4ccae31c890960f49d
https://doi.org/10.1002/qsar.200430932
https://doi.org/10.1002/qsar.200430932
Autor:
Annick Dejaegere, Michael Schaefer, Christian Sich, Vladimir Saudek, Sabina Improta, Martin Karplus, Finton Sirockin, Nicolas Froloff
Publikováno v:
Journal of the American Chemical Society. 124:11073-11084
There has recently been considerable interest in using NMR spectroscopy to identify ligand binding sites of macromolecules. In particular, a modular approach has been put forward by Fesik et al. (Shuker, S. B.; Hajduk, P. J.; Meadows, R. P.; Fesik, S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::02047be55b02c4642972089c2e4e70a7
https://doi.org/10.1021/ja0265658
https://doi.org/10.1021/ja0265658
Publikováno v:
Journal of Chromatography B: Biomedical Sciences and Applications. 725:3-15
Combinatorial chemistry has emerged as a set of novel strategies for the synthesis of large sets of compounds (combinatorial libraries) for biological evaluation. Within a few years combinatorial chemistry has undergone a series of changes in trends,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9605d06a22a4f5171e8913daaab4317d
https://doi.org/10.1016/s0378-4347(99)00007-9
https://doi.org/10.1016/s0378-4347(99)00007-9
Publikováno v:
Protein Science. 6:1293-1301
This paper describes a methodology to calculate the binding free energy (delta G) of a protein-ligand complex using a continuum model of the solvent. A formal thermodynamic cycle is used to decompose the binding free energy into electrostatic and non
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::87ef0f397b0f0d0bbec831026ff44689
https://doi.org/10.1002/pro.5560060617
https://doi.org/10.1002/pro.5560060617
Publikováno v:
ChemMedChem. 4(2)
A QSAR model aimed at predicting central nervous system (CNS) activity was developed based on the structure-activity relationships of compounds from an in-house database of "drug-like" molecules. These compounds were initially identified as "CNS-acti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7dc67731e3cb368e9b557c0506359f79
https://pubmed.ncbi.nlm.nih.gov/19097128
https://pubmed.ncbi.nlm.nih.gov/19097128
Autor:
Romuald Baudelle, Claude Monteils, Laurence Simon, Rafael Gozalbes, Eric Sartori, Nicolas Froloff
Publikováno v:
Journal of medicinal chemistry. 51(11)
A high-throughput docking strategy for the filtering of in silico compounds and the generation of kinase-targeted libraries is described. Systematic docking and scoring in three kinase crystal 3D structures of 123 structurally diverse kinase ligands
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41371fb1d90939e7691f97b85b312ee7
https://pubmed.ncbi.nlm.nih.gov/18479119
https://pubmed.ncbi.nlm.nih.gov/18479119
Autor:
Nicolas Froloff
Publikováno v:
Sweetness and Sweeteners ISBN: 9780841274327
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::25308a0447981dd3e9bb92c0ec55938a
https://doi.org/10.1021/bk-2008-0979.ch009
https://doi.org/10.1021/bk-2008-0979.ch009
Publikováno v:
Pharmacokinetic Profiling in Drug Research: Biological, Physicochemical, and Computational Strategies
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1971196b6200fe4874938c5d8ed785e
https://doi.org/10.1002/9783906390468.ch23
https://doi.org/10.1002/9783906390468.ch23