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Department of Chemistry

 

Publications by Dr Andreas Bender

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
(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
– J Chem Inf Model
(2015)
55,
251
(DOI: 10.1021/ci500721x)
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
(DOI: 10.1016/j.drudis.2014.12.014)
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
(DOI: 10.1186/s13321-014-0049-z)
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
(DOI: 10.1186/s13321-015-0098-y)
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)
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)
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
(DOI: 10.1039/c5ra04804d)
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
(DOI: 10.1186/s13321-015-0063-9)
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
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.
JE Fuchs, A Bender, RC Glen
– Mol Inform
(2015)
34,
626
(DOI: 10.1002/minf.201400166)
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)
Polypharmacology modelling using proteochemometrics (PCM): Recent methodological developments, applications to target families, and future prospects
I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, AP Ijzerman, G Wohlfahrt, P Prusis, TE Malliavin, GJP Van Westen, A Bender
– MedChemComm
(2015)
6,
24
(DOI: 10.1039/c4md00216d)
Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction.
I Cortés-Ciriano, A Bender, T Malliavin
– Mol Inform
(2015)
34,
357
(DOI: 10.1002/minf.201400165)
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
(DOI: 10.1371/journal.pone.0131896)
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)
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)
MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: Validation through chemo- and bioinformatics approaches
HK Keerthy, HK Vivek, H Bharathkumar, S Rangappa, KC Bulusu, LH Mervin, JE Fuchs, BS Priya, Basappa, N Swamy S, A Bender, KS Rangappa
– RSC Advances
(2015)
5,
89797
(DOI: 10.1039/c5ra13085a)
A community effort to assess and improve drug sensitivity prediction algorithms.
JC Costello, LM Heiser, E Georgii, M Gönen, MP Menden, NJ Wang, M Bansal, M Ammad-ud-din, P Hintsanen, SA Khan, J-P Mpindi, O Kallioniemi, A Honkela, T Aittokallio, K Wennerberg, NCI DREAM Community, JJ Collins, D Gallahan, D Singer, J Saez-Rodriguez, S Kaski, JW Gray, G Stolovitzky
– Nature Biotechnology
(2014)
32,
1202
(DOI: 10.1038/nbt.2877)

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