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  • Currently displaying 1 - 20 of 322 publications
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)
(DOI: 10.1016/j.bmc.2018.10.027)
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks.
I Cortés-Ciriano, A Bender
– J Chem Inf Model
(2018)
(DOI: 10.1021/acs.jcim.8b00542)
Information-Derived Mechanistic Hypotheses for Structural Cardiotoxicity.
F Svensson, A Zoufir, S Mahmoud, AM Afzal, I Smit, KA Giblin, PJ Clements, JT Mettetal, A Pointon, JS Harvey, N Greene, RV Williams, A Bender
– Chemical research in toxicology
(2018)
(DOI: 10.1021/acs.chemrestox.8b00159)
Discovery of a small-molecule inhibitor of specific serine residue BAD phosphorylation.
V Pandey, B Wang, CD Mohan, AR Raquib, S Rangappa, V Srinivasa, JE Fuchs, KS Girish, T Zhu, A Bender, L Ma, Z Yin, Basappa, KS Rangappa, PE Lobie
– Proceedings of the National Academy of Sciences of the United States of America
(2018)
115,
E10505
(DOI: 10.1073/pnas.1804897115)
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender
– J Chem Inf Model
(2018)
58,
1870
(DOI: 10.1021/acs.jcim.8b00400)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
I Cortés-Ciriano, NC Firth, A Bender, O Watson
– J Chem Inf Model
(2018)
58,
2000
(DOI: 10.1021/acs.jcim.8b00376)
Understanding and predicting disease relationships through similarity fusion.
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics (Oxford, England)
(2018)
(DOI: 10.1093/bioinformatics/bty754)
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.
L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender
– Eur J Med Chem
(2018)
157,
1264
(DOI: 10.1016/j.ejmech.2018.08.049)
GBM Drug Bank-a new resource for glioblastoma drug discovery and informatics research.
F Svensson, B Westerman, T Würdinger, D Bailey
– Neuro-oncology
(2018)
(DOI: 10.1093/neuonc/noy122)
Understanding drug and compound combinations and modelling synergy - Methods and applications
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,
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,
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,
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,
Information-derived adverse outcome pathways with a case study on structural cardiotoxicity
A Bender
– 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,
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,
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)
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data.
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
– Molecular Omics
(2018)
14,
218
(DOI: 10.1039/c8mo00042e)

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