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Department of Chemistry

 
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
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
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
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
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
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
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
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
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Afzal, U Norinder, A Bender
– Journal of cheminformatics
(2018)
10,
7
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
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
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
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
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
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
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
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
Understanding and predicting disease relationships through similarity fusion.
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics
(2019)
35,
1213
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
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,