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Yusuf Hamied Department of Chemistry

 

Publications by Professor Andreas Bender

Target prediction utilising negative bioactivity data covering large chemical space.
LH Mervin, AM Afzal, G Drakakis, R Lewis, O Engkvist, A Bender
– Journal of cheminformatics
(2015)
7,
51
(DOI: 10.1186/s13321-015-0098-y)
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] (European Journal of Medicinal Chemistry (2015) 101 (573–583), (S0223523415301434), (10.1016/j.ejmech.2015.07.011))
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
(DOI: 10.1016/j.ejmech.2015.08.050)
A Nano-MgO and Ionic Liquid-Catalyzed 'Green' Synthesis Protocol for the Development of Adamantyl-Imidazolo-Thiadiazoles as Anti-Tuberculosis Agents Targeting Sterol 14α-Demethylase (CYP51)
S Anusha, B Cp, CD Mohan, J Mathai, S Rangappa, S Mohan, Chandra, S Paricharak, L Mervin, JE Fuchs, M M, A Bender, Basappa, KS Rangappa
– PLoS ONE
(2015)
10,
e0139798
(DOI: 10.1371/journal.pone.0139798)
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
(DOI: 10.1038/srep14195)
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)
(2015)
32,
85
(DOI: 10.1093/bioinformatics/btv529)
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 discovery today
(2015)
21,
225
(DOI: 10.1016/j.drudis.2015.09.003)
Chemically Aware Model Builder (camb): An R package for property and bioactivity modelling of small molecules
DS Murrell, I Cortes-Ciriano, GJP van Westen, IP Stott, A Bender, TE Malliavin, RC Glen
– Journal of cheminformatics
(2015)
7,
45
(DOI: 10.1186/s13321-015-0086-2)
Synergy Maps: exploring compound combinations using network-based visualization.
R Lewis, R Guha, T Korcsmaros, A Bender
– Journal of Cheminformatics
(2015)
7,
36
(DOI: 10.1186/s13321-015-0090-6)
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
– Bioorganic & medicinal chemistry
(2015)
23,
6157
(DOI: 10.1016/j.bmc.2015.07.069)
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 <i>in silico</i> 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 and Biomolecular Chemistry
(2015)
13,
9381
(DOI: 10.1039/c5ob00791g)
Using a human disease network for augmenting prior knowledge about diseases
H Rahmani, H Blockeel, A Bender
– Intelligent Data Analysis
(2015)
19,
897
(DOI: 10.3233/ida-150750)
Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling.
L Mak, D Marcus, A Howlett, G Yarova, G Duchateau, W Klaffke, A Bender, RC Glen
– Journal of cheminformatics
(2015)
7,
31
(DOI: 10.1186/s13321-015-0083-5)
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
(DOI: 10.1021/acs.jcim.5b00101)
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 and Medicinal Chemistry Letters
(2015)
25,
2931
(DOI: 10.1016/j.bmcl.2015.05.047)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
– Molecular Informatics
(2015)
34,
357
(DOI: 10.1002/minf.201400165)
A multi-label approach to target prediction taking ligand promiscuity into account
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
– Journal of cheminformatics
(2015)
7,
24
(DOI: 10.1186/s13321-015-0071-9)
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
(DOI: 10.1016/j.bmcl.2015.05.047)
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
(DOI: 10.1016/j.drudis.2014.12.014)
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.
S Paricharak, I Cortés-Ciriano, AP IJzerman, TE Malliavin, A Bender
– J Cheminform
(2015)
7,
15
(DOI: 10.1186/s13321-015-0063-9)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction
I Cortés-Ciriano, A Bender, T Malliavin
– Molecular informatics
(2015)
34,
357
(DOI: 10.1002/minf.201400165)

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