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Department of Chemistry

 
QSAR-derived affinity fingerprints (part 1): Fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
C Škuta, I Cortés-Ciriano, W Dehaen, P Kříž, GJP Van Westen, IV Tetko, A Bender, D Svozil
– Journal of Cheminformatics
(2020)
12,
39
EMDIP: An Entropy Measure to Discover Important Proteins in PPI networks.
H Bashiri, H Rahmani, V Bashiri, D Módos, A Bender
– Comput Biol Med
(2020)
120,
103740
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods
SY Mahmoud, F Svensson, A Zoufir, D Módos, AM Afzal, A Bender
– Chemical research in toxicology
(2020)
33,
137
Neurochemical underpinning of hemodynamic response to neuropsychiatric drugs: A meta- and cluster analysis of preclinical studies
LH Mervin, E Mitricheva, NK Logothetis, A Bifone, A Bender, HR Noori
– Journal of Cerebral Blood Flow and Metabolism
(2020)
0271678X2091600
Establishing GPCR Targets of hMAO Active Anthraquinones from Cassia obtusifolia Linn Seeds Using In Silico and In Vitro Methods
P Paudel, SH Seong, FM Fauzi, A Bender, HA Jung, JS Choi
– ACS Omega
(2020)
5,
7705
Integrated network analysis using patient-specific single-nucleotide polymorphism profiles uncovers new pathways involved in ulcerative colitis pathogenesis
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
– JOURNAL OF CROHNS & COLITIS
(2020)
14,
S092
Applying drug synergy metrics to oncology combination screening data: agreements, disagreements and pitfalls
AHC Vlot, N Aniceto, MP Menden, G Ulrich-Merzenich, A Bender
– Drug Discovery Today
(2019)
24,
2286
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account.
G Drakakis, I Cortés-Ciriano, B Alexander-Dann, A Bender
– Curr Protoc Chem Biol
(2019)
11,
e73
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.
I Cortés-Ciriano, A Bender
– Journal of Chemical Information and Modeling
(2019)
59,
3330
Triazole-Pyridine Dicarbonitrile Targets Phosphodiesterase 4 to Induce Cytotoxicity in Lung Carcinoma Cells
HK Keerthy, S Mohan, Basappa, H Bharathkumar, S Rangappa, F Svensson, A Bender, CD Mohan, KS Rangappa, R Bhatnagar
– Chemistry & Biodiversity
(2019)
16,
e1900234
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortés-Ciriano, A Bender
– J Cheminform
(2019)
11,
41
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen.
MP Menden, D Wang, MJ Mason, B Szalai, KC Bulusu, Y Guan, T Yu, J Kang, M Jeon, R Wolfinger, T Nguyen, M Zaslavskiy, AstraZeneca-Sanger Drug Combination DREAM Consortium, IS Jang, Z Ghazoui, ME Ahsen, R Vogel, EC Neto, T Norman, EKY Tang, MJ Garnett, GYD Veroli, S Fawell, G Stolovitzky, J Guinney, JR Dry, J Saez-Rodriguez
– Nat Commun
(2019)
10,
2674
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
SYSTEMS GENOMICS OF ULCERATIVE COLITIS: COMBINING GWAS, SIGNALLING AND TRANSCRIPTIONAL NETWORKS TO UNCOVER NOVEL PATHOGENIC PATHWAYS
J Brooks, D Modos, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, M Tremelling, A Watson, S Carding, S Vermeire, A Bender, T Korcsmaros
– GASTROENTEROLOGY
(2019)
156,
S605
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,
S6
P011 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 and Biodiversity
(2019)
16,
e1800435
Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies (vol 17, pg 58, 2017)
E Oerton, A Bender
– BMC Neurol
(2019)
19,
16
Traditional Chinese Medicine Herbal Drugs: From Heritage to Future Developments
TP Fan, Y Zhu, C Leon, G Franz, A Bender, X Zheng
(2019)
32,
59