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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 341 - 360 of 573 publications
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
– European Journal of Medicinal Chemistry
(2015)
103,
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
– Org Biomol Chem
(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
– J Cheminform
(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)
Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information.
I Cortes-Ciriano, G Bouvier, M Nilges, L Maragliano, TE Malliavin
– Journal of Chemical Theory and Computation
(2015)
11,
3446
(doi: 10.1021/acs.jctc.5b00153)
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)
Targets of drugs are generally, and targets of drugs having side effects are specifically good spreaders of human interactome perturbations.
ÁR Perez-Lopez, KZ Szalay, D Türei, D Módos, K Lenti, T Korcsmáros, P Csermely
– Scientific reports
(2015)
5,
10182
(doi: 10.1038/srep10182)
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)
Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.
E Harigua-Souiai, I Cortes-Ciriano, N Desdouits, TE Malliavin, I Guizani, M Nilges, A Blondel, G Bouvier
– BMC bioinformatics
(2015)
16,
93
(doi: 10.1186/s12859-015-0518-z)
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 & Medicinal Chemistry Letters
(2015)
25,
1804
(doi: 10.1016/j.bmcl.2015.01.030)

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