Determining molecular properties with differential mobility spectrometry and machine learning

Autor: Stephen W. C. Walker, Ahdia Anwar, Jarrod M. Psutka, Jeff Crouse, Chang Liu, J. C. Yves Le Blanc, Justin Montgomery, Gilles H. Goetz, John S. Janiszewski, J. Larry Campbell, W. Scott Hopkins

Publikováno v: Nature Communications, Vol 9, Iss 1, Pp 1-7 (2018)

The fast and accurate determination of molecular properties is particularly crucial in drug discovery. Here, the authors employ supervised machine learning to treat differential mobility spectrometry – mass spectrometry data for ten classes of drug

Externí odkaz: https://doaj.org/article/e5545143641641f8afbe1987126bcf2f

Infrared-Driven Charge-Transfer in Transition Metal-Containing B12X122– (X = H, F) Clusters

Autor: Patrick J. J. Carr, Rick A. Marta, W. Scott Hopkins, Michael J. Lecours, Isaac J. S. De Vlugt, Eric Fillion, Ahdia Anwar, Vincent Steinmetz

Publikováno v: The Journal of Physical Chemistry A. 122:7051-7061

Density functional theory (DFT) calculations and infrared multiple photon dissociation (IRMPD) spectroscopy are employed to probe [TM·(B12H12)]− and [TM·(B12H12)2]2– clusters [TM = Ag(I), Cu(I), Co(II), Ni(II), Zn(II), Cd(II)]. A comparison is

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8f0db834cc4e953833e4d453701dc646
https://doi.org/10.1021/acs.jpca.8b05750

What stoichiometries determined by mass spectrometry reveal about the ligand binding mode to G-quadruplex nucleic acids

Autor: Michael J. Lecours, W. Scott Hopkins, Valérie Gabelica, Adrien Marchand, Ahdia Anwar, Corinne Guetta

Publikováno v: Biochimica et Biophysica Acta (BBA)-General Subjects
Biochimica et Biophysica Acta (BBA)-General Subjects, 2017, ⟨10.1016/j.bbagen.2017.01.010⟩
Biochimica et Biophysica Acta (BBA)-General Subjects, Elsevier, 2017, ⟨10.1016/j.bbagen.2017.01.010⟩

International audience; G-quadruplexes (G4s) have become important drug targets to regulate gene expression and telomere maintenance. Many studies on G4 ligand binding focus on determining the ligand binding affinities and selectivities. Ligands, how

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0c16b6553cf1088a460bdeb4a338475
https://doi.org/10.1016/j.bbagen.2017.01.010