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  • Currently displaying 121 - 140 of 20695 publications
Analysing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment
S Ashenden, T Kogej, O Engkvist, E Rivers, A Madin, K Goldberg, I Storer, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Chemically relevant conformation clustering: Applications to reaction exploration and calculation of spectra
K Ermanis, J Goodman
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP
L Kalash, I Winfield, D Safitri, M Bermudez, R Glen, G Ladds, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Understanding the effect of arsenic treatment on breast cancer cell lines using gene expression analysis
LL Pruteanu, C Braicu, D Modos, A Jurj, L Raduly, R Cojocneanu-Petric, A Moldovan, A Bender, I Berindan-Neagoe
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Advances in computational NMR structure elucidation by DP4: Automation, optimisation and raw data analysis
K Ermanis, A Howarth, J Goodman
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Information-derived adverse outcome pathways with a case study on structural cardiotoxicity
A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Artificial intelligence for predicting molecular electrostatic potentials (ESPs): A step towards developing ESP-guided knowledge-based scoring functions
M Verdonk, R Lewis, A Bender, P Rathi
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Gearing transcriptomics towards high-throughput screening: Compound shortlisting from gene expression using in silico information
N Aniceto, A Bender, F Nigsch
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Computational selectivity modelling for bromodomains: Insights into selectivity and discovery of new small-molecule hits
K Giblin, S Hughes, H Boyd, P Hansson, R Sheppard, T Hayhow, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Determining associations between transcriptomics and toxicity using co-expression network methods
B Alexander-Dann, T James, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR)
L Chang, M Xiao, L Yang, S Wang, S-Q Wang, A Bender, A Hu, Z-S Chen, B Yu, H-M Liu
– Bioorganic & medicinal chemistry
(2018)
26,
5006
(DOI: 10.1016/j.bmc.2018.08.021)
A measurement-based verification framework for UK greenhouse gas emissions: An overview of the Greenhouse gAs Uk and Global Emissions (GAUGE) project
PI Palmer, S O'Doherty, G Allen, K Bower, H Bösch, MP Chipperfield, S Connors, S Dhomse, L Feng, DP Finch, MW Gallagher, E Gloor, S Gonzi, NRP Harris, C Helfter, N Humpage, B Kerridge, D Knappett, RL Jones, M Le Breton, MF Lunt, AJ Manning, S Matthiesen, JBA Muller, N Mullinger, E Nemitz, S O'Shea, RJ Parker, CJ Percival, J Pitt, SN Riddick, M Rigby, H Sembhi, R Siddans, RL Skelton, P Smith, H Sonderfeld, K Stanley, AR Stavert, A Wenger, E White, C Wilson, D Young
– Atmospheric Chemistry and Physics
(2018)
18,
11753
(DOI: 10.5194/acp-18-11753-2018)
Predicting Pathways between Distant Configurations for Biomolecules.
K Röder, DJ Wales
– Journal of Chemical Theory and Computation
(2018)
14,
4271
(DOI: 10.1021/acs.jctc.8b00370)
Computational Studies of the Mechanical Stability for Single-Strand Break DNA.
P Krupa, DJ Wales, AK Sieradzan
– J Phys Chem B
(2018)
122,
8166
(DOI: 10.1021/acs.jpcb.8b05417)
Welcoming Gallium- and Indium-Fumarate MOFs to the Family: Synthesis, Comprehensive Characterization, Observation of Porous Hydrophobicity, and CO<inf>2</inf> Dynamics
Y Zhang, BEG Lucier, SM McKenzie, M Arhangelskis, AJ Morris, T Friščić, JW Reid, VV Terskikh, M Chen, Y Huang
– ACS Appl Mater Interfaces
(2018)
10,
28582
(DOI: 10.1021/acsami.8b08562)
Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.
AD Wade, L-P Wang, DJ Huggins
– J Chem Inf Model
(2018)
58,
1766
(DOI: 10.1021/acs.jcim.8b00166)
On the Role of Heterogeneous Chemistry in Ozone Depletion and Recovery
C Wilka, K Shah, K Stone, S Solomon, D Kinnison, M Mills, A Schmidt, RR Neely
– Geophysical Research Letters
(2018)
45,
7835
(DOI: 10.1029/2018GL078596)
Otherwise Unstable Structures Self-Assemble in the Cavities of Cuboctahedral Coordination Cages.
FJ Rizzuto, WJ Ramsay, JR Nitschke
– Journal of the American Chemical Society
(2018)
140,
11502
(DOI: 10.1021/jacs.8b07494)
Production of N2O5 and ClNO2 in summer in urban Beijing, China
W Zhou, J Zhao, B Ouyang, A Mehra, W Xu, Y Wang, TJ Bannan, SD Worrall, M Priestley, A Bacak, Q Chen, C Xie, Q Wang, J Wang, W Du, Y Zhang, X Ge, P Ye, JD Lee, P Fu, Z Wang, D Worsnop, R Jones, CJ Percival, H Coe, Y Sun
– Atmospheric Chemistry and Physics
(2018)
18,
11581
(DOI: 10.5194/acp-18-11581-2018)
Combining Affinity Selection and Specific Ion Mobility for Microchip Protein Sensing
WE Arter, J Charmet, J Kong, KL Saar, TW Herling, T Müller, UF Keyser, TPJ Knowles
– Anal Chem
(2018)
90,
10302
(DOI: 10.1021/acs.analchem.8b02051)

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