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Yusuf Hamied Department of Chemistry

 

Publications by Professor Andreas Bender

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
– J Cheminform
(2015)
7,
45
(DOI: 10.1186/s13321-015-0086-2)
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)
Synergy Maps: Exploring compound combinations using network-based visualization
R Lewis, R Guha, T Korcsmaros, A Bender
– J Cheminform
(2015)
7,
36
(DOI: 10.1186/s13321-015-0090-6)
Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors.
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
– Eur J Med Chem
(2015)
101,
573
(DOI: 10.1016/j.ejmech.2015.07.011)
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
(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
– J Cheminform
(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 <i>in silico</i> 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)
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
JE Fuchs, A Bender, RC Glen
– Molecular informatics
(2015)
34,
626
(DOI: 10.1002/minf.201400166)
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
(DOI: 10.1186/1471-2105-16-s3-a4)
Microwave-assisted synthesis, characterization and cytotoxic studies of novel estrogen receptor α ligands towards human breast cancer cells
H Bharathkumar, CD Mohan, H Ananda, JE Fuchs, F Li, S Rangappa, M Surender, KC Bulusu, KS Girish, G Sethi, A Bender, Basappa, KS Rangappa
– Bioorganic &amp; Medicinal Chemistry Letters
(2015)
25,
1804
(DOI: 10.1016/j.bmcl.2015.01.030)
Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction Fingerprints: Interaction Cliffs
O Méndez-Lucio, AJ Kooistra, C de Graaf, A Bender, JL Medina-Franco
– Journal of Chemical Information and Modeling
(2015)
55,
251
(DOI: 10.1021/ci500721x)

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