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Department of Chemistry

 

Publications by Dr Andreas Bender

Synthesis of C–C, C–N coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
– Bioorganic chemistry
(2019)
87,
142
(DOI: 10.1016/j.bioorg.2019.03.004)
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.
CHG Allen, LH Mervin, SY Mahmoud, A Bender
– Journal of Cheminformatics
(2019)
11,
36
(DOI: 10.1186/s13321-019-0356-5)
OP10 Systems genomics of ulcerative colitis: combining GWAS and signalling networks for patient stratification and individualised drug targeting in ulcerative colitis
J Brooks, D Modos, P Sudhakar, D Fazekas, A Zoufir, A Watson, M Tremelling, B Verstockt, S Vermeire, A Bender, S Carding, T Korcsmaros
– Journal of Crohn's and Colitis
(2019)
13,
S006
(DOI: 10.1093/ecco-jcc/jjy222.009)
Signalling and transcriptional network propagation uncovers novel ulcerative colitis pathogenetic pathways from single-nucleotide polymorphisms
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– Journal of Crohn's and Colitis
(2019)
13,
S091
(DOI: 10.1093/ecco-jcc/jjy222.135)
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove Binders
S Mohan, S Rangappa, NC Anilkumar, JE Fuchs, A Bender, Basappa, KS Rangappa, R Bhatnagar
– Chemistry & Biodiversity
(2019)
16,
e1800435
(DOI: 10.1002/cbdv.201800435)
Correction to: Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies.
E Oerton, A Bender
– BMC Neurology
(2019)
19,
16
(DOI: 10.1186/s12883-019-1240-7)
Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background
A Sokolov, S Ashenden, N Sahin, R Lewis, N Erdem, E Ozaltan, A Bender, FP Roth, M Cokol
– Front Pharmacol
(2019)
10,
448
(DOI: 10.3389/fphar.2019.00448)
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database
A Mazzolari, AM Afzal, A Pedretti, B Testa, G Vistoli, A Bender
– ACS Med Chem Lett
(2019)
10,
633
(DOI: 10.1021/acsmedchemlett.8b00603)
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Afzal, U Norinder, A Bender
– Journal of cheminformatics
(2018)
10,
7
(DOI: 10.1186/s13321-018-0260-4)
Systemic neurotransmitter responses to clinically approved and experimental neuropsychiatric drugs
HR Noori, LH Mervin, V Bokharaie, Ö Durmus, L Egenrieder, S Fritze, B Gruhlke, G Reinhardt, H-H Schabel, S Staudenmaier, NK Logothetis, A Bender, R Spanagel
– Nature communications
(2018)
9,
4699
(DOI: 10.1038/s41467-018-07239-1)
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,
5974
(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
– Journal of Chemical Information and Modeling
(2019)
59,
1269
(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)
31,
1119
(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
– Proc Natl Acad Sci U S A
(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
– Journal of Chemical Information and Modeling
(2018)
58,
2000
(DOI: 10.1021/acs.jcim.8b00376)
Synthesis of Structurally Diverse N-Substituted Quaternary-Carbon-Containing Small Molecules from α,α-Disubstituted Propargyl Amino Esters
N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring
– Chemistry
(2018)
24,
13681
(DOI: 10.1002/chem.201803143)
Understanding and predicting disease relationships through similarity fusion.
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics
(2019)
35,
1213
(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
– European journal of medicinal chemistry
(2018)
157,
1264
(DOI: 10.1016/j.ejmech.2018.08.049)
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,

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