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Department of Chemistry

 
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
– Comb Chem High Throughput Screen
(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 and Medicinal Chemistry Letters
(2015)
25,
2931
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
– Bioorg Med Chem Lett
(2015)
25,
2931
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
– Bioorg Med Chem Lett
(2015)
25,
1804
Analyzing Multitarget Activity Landscapes Using Protein–Ligand Interaction Fingerprints: Interaction Cliffs
O Méndez-Lucio, AJ Kooistra, C de Graaf, A Bender, JL Medina-Franco
– J Chem Inf Model
(2015)
55,
251
Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project
B Verbist, G Klambauer, L Vervoort, W Talloen, QSTAR Consortium, Z Shkedy, O Thas, A Bender, HWH Göhlmann, S Hochreiter
– Drug Discov Today
(2015)
20,
505
A one pot synthesis of novel bioactive tri- substitute-condensed-imidazopyridines that targets snake venom phospholipase A<inf>2</inf>
NC Anilkumar, MS Sundaram, CD Mohan, S Rangappa, KC Bulusu, JE Fuchs, KS Girish, A Bender, Basappa, KS Rangappa
– PLoS One
(2015)
10,
e0131896
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
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
– Journal of Cheminformatics
(2015)
7,
15
Prediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling
I Cortes-Ciriano, DS Murrell, GJ van Westen, A Bender, TE Malliavin
– Journal of Cheminformatics
(2015)
7,
1
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
JE Fuchs, A Bender, RC Glen
– Mol Inform
(2015)
34,
626
Computational methods for small molecule selection in stem cell differentiation
A Bender, YK Motamedi, M Peymani, MH Nasr-Esfahani
– European Pharmaceutical Review
(2015)
20,
25
Identification of the first surrogate agonists for the G protein-coupled receptor GPR132
MA Shehata, H Belcik Christensen, V Isberg, D Sejer Pedersen, A Bender, H Bräuner-Osborne, DE Gloriam
– RSC Advances
(2015)
5,
48551
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
Using a human disease network for augmenting prior knowledge about diseases
H Rahmani, H Blockeel, A Bender
– Intelligent Data Analysis
(2015)
19,
897
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
Target prediction utilising negative bioactivity data covering large chemical space.
LH Mervin, AM Afzal, G Drakakis, R Lewis, O Engkvist, A Bender
– J Cheminform
(2015)
7,
51
Synergy Maps: exploring compound combinations using network-based visualization
R Lewis, R Guha, T Korcsmaros, A Bender
– Journal of Cheminformatics
(2015)
7,
36