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Department of Chemistry

 
Systematic selection of small molecules to promote differentiation of embryonic stem cells and experimental validation for generating cardiomyocytes.
Y KalantarMotamedi, M Peymani, H Baharvand, MH Nasr-Esfahani, A Bender
– Cell death discovery
(2016)
2,
16007
Simultaneous Prediction of four ATP-binding Cassette Transporters' Substrates Using Multi-label QSAR
N Aniceto, AA Freitas, A Bender, T Ghafourian
– Mol Inform
(2016)
35,
514
Improved Chemical Structure–Activity Modeling Through Data Augmentation
I Cortes-Ciriano, A Bender
– Journal of chemical information and modeling
(2015)
55,
2682
ARWAR: A network approach for predicting Adverse Drug Reactions
H Rahmani, G Weiss, O Méndez-Lucio, A Bender
– Computers in Biology and Medicine
(2016)
68,
101
How Consistent are Publicly Reported Cytotoxicity Data? Large-Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements
I Cortés-Ciriano, A Bender
– ChemMedChem
(2016)
11,
57
Corrigendum to “Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors” [Eur. J. Med. Chem. 101 (2015) 573–583]
D de Lucia, OM Lucio, B Musio, A Bender, M Listing, S Dennhardt, A Koeberle, U Garscha, R Rizzo, S Manfredini, O Werz, SV Ley
– European Journal of Medicinal Chemistry
(2015)
103,
223
Development of Novel Triazolo-Thiadiazoles from Heterogeneous "Green" Catalysis as Protein Tyrosine Phosphatase 1B Inhibitors.
CP Baburajeev, C Dhananjaya Mohan, H Ananda, S Rangappa, JE Fuchs, S Jagadish, K Sivaraman Siveen, A Chinnathambi, S Ali Alharbi, ME Zayed, J Zhang, F Li, G Sethi, KS Girish, A Bender, Basappa, KS Rangappa
– Sci Rep
(2015)
5,
14195
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials.
S Anusha, A Sinha, CP Babu Rajeev, TTT Chu, J Mathai, H Ximei, JE Fuchs, N Shivananju, A Bender, PR Preiser, KS Rangappa, Basappa, R Chandramohanadas
– Organic and Biomolecular Chemistry
(2015)
13,
10681
Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.
I Cortés-Ciriano, GJP van Westen, G Bouvier, M Nilges, JP Overington, A Bender, TE Malliavin
– Bioinformatics (Oxford, England)
(2016)
32,
85
Modelling of compound combination effects and applications to efficacy and toxicity: state-of-the-art, challenges and perspectives.
KC Bulusu, R Guha, DJ Mason, RPI Lewis, E Muratov, Y Kalantar Motamedi, M Cokol, A Bender
– Drug Discov Today
(2016)
21,
225
Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
OM Lucio, AC Ravindranath, Q Ul Ain, K Birchall, C Mpamhanga, S Knapp, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2015)
250,
Synthesis of 1,2-benzisoxazole tethered 1,2,3-triazoles that exhibit anticancer activity in acute myeloid leukemia cell lines by inhibiting histone deacetylases, and inducing p21 and tubulin acetylation
N Ashwini, M Garg, CD Mohan, JE Fuchs, S Rangappa, S Anusha, TR Swaroop, KS Rakesh, D Kanojia, V Madan, A Bender, HP Koeffler, Basappa, KS Rangappa
– Bioorg Med Chem
(2015)
23,
6157
Erratum: Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors (European Journal of Medicinal Chemistry (2015) 101 (573-583))
D De Lucia, OM Lucio, B Musio, A Bender, M Listing, S Dennhardt, A Koeberle, U Garscha, R Rizzo, S Manfredini, O Werz, SV Ley
– European Journal of Medicinal Chemistry
(2015)
103,
223
Screening of quinoline, 1,3-benzoxazine, and 1,3-oxazine-based small molecules against isolated methionyl-tRNA synthetase and A549 and HCT116 cancer cells including an in silico binding mode analysis.
H Bharathkumar, CD Mohan, S Rangappa, T Kang, HK Keerthy, JE Fuchs, NH Kwon, A Bender, S Kim, Basappa, KS Rangappa
– Organic & Biomolecular Chemistry
(2015)
13,
9381
Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets
I Cortes-Ciriano, A Bender, TE Malliavin
– J Chem Inf Model
(2015)
55,
1413
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
– Molecular Informatics
(2015)
34,
357
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project
B Verbist, G Klambauer, L Vervoort, W Talloen, Z Shkedy, O Thas, A Bender, HWH Göhlmann, S Hochreiter
– Drug Discovery Today
(2015)
20,
505
Comparing Global and Local Likelihood Score Thresholds in Multiclass Laplacian-Modified Naive Bayes Protein Target Prediction
G Drakakis, A Koutsoukas, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– Combinatorial Chemistry and High Throughput Screening
(2015)
18,
323
Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling
I Cortes-Ciriano, GJP van Westen, DS Murrell, EB Lenselink, A Bender, TE Malliavin
– BMC Bioinformatics
(2015)
16,
A4
Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2
V Srinivas, CD Mohan, CP Baburajeev, S Rangappa, S Jagadish, JE Fuchs, AY Sukhorukov, Chandra, DJ Mason, KS Sharath Kumar, M Madegowda, A Bender, Basappa, KS Rangappa
– Bioorganic & medicinal chemistry letters
(2015)
25,
2931