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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 441 - 460 of 574 publications
Consensus QSAR model for identifying novel H5N1 inhibitors
N Sharma, CW Yap
– Molecular diversity
(2012)
16,
513
(doi: 10.1007/s11030-012-9384-z)
Multi-Objective Evolutionary Design of Adenosine Receptor Ligands
E van der Horst, P Marqués-Gallego, T Mulder-Krieger, J van Veldhoven, J Kruisselbrink, A Aleman, MTM Emmerich, J Brussee, A Bender, AP Ijzerman
– Journal of chemical information and modeling
(2012)
52,
1713
(doi: 10.1021/ci2005115)
The NRF2‐related interactome and regulome contain multifunctional proteins and fine‐tuned autoregulatory loops
D Papp, K Lenti, D Módos, D Fazekas, Z Dúl, D Türei, L Földvári-Nagy, R Nussinov, P Csermely, T Korcsmáros
– FEBS Lett
(2012)
586,
1795
(doi: 10.1016/j.febslet.2012.05.016)
A prospective cross-screening study on G-protein-coupled receptors: Lessons learned in virtual compound library design
MPA Sanders, L Roumen, E van der Horst, JR Lane, HF Vischer, J van Offenbeek, H de Vries, S Verhoeven, KY Chow, F Verkaar, MW Beukers, R McGuire, R Leurs, AP Ijzerman, J de Vlieg, IJP de Esch, GJR Zaman, JPG Klomp, A Bender, C de Graaf
– J Med Chem
(2012)
55,
5311
(doi: 10.1021/jm300280e)
Recognizing Pitfalls in Virtual Screening: A Critical Review
T Scior, A Bender, G Tresadern, JL Medina-Franco, K Martínez-Mayorga, T Langer, K Cuanalo-Contreras, DK Agrafiotis
– Journal of Chemical Information and Modeling
(2012)
52,
867
(doi: 10.1021/ci200528d)
Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
– Journal of Chemical Information and Modeling
(2012)
52,
617
(doi: 10.1021/ci200542m)
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
– Journal of chemical information and modeling
(2012)
52,
617
(doi: 10.1021/ci200542m)
The Challenges Involved in Modeling Toxicity Data In Silico: A Review
MP Gleeson, S Modi, A Bender, RLM Robinson, J Kirchmair, M Promkatkaew, S Hannongbua, RC Glen
– Current pharmaceutical design
(2012)
18,
1266
(doi: 10.2174/138161212799436359)
The challenges involved in modeling toxicity data in silico: A review
MP Gleeson, S Modi, A Bender, RL Marchese Robinson, J Kirchmair, M Promkatkaew, S Hannongbua, RC Glen
– Current Pharmaceutical Design
(2012)
18,
1266
(doi: 10.2174/138161212799436359)
A-ring dihalogenation increases the cellular activity of combretastatin-templated tetrazoles
TM Beale, DM Allwood, A Bender, PJ Bond, JD Brenton, DS Charnock-Jones, SV Ley, RM Myers, JW Shearman, J Temple, J Unger, CA Watts, J Xian
– ACS medicinal chemistry letters
(2012)
3,
177
(doi: 10.1021/ml200149g)
canSAR: An integrated cancer public translational research and drug discovery resource
MD Halling-Brown, KC Bulusu, M Patel, JE Tym, B Al-Lazikani
– Nucleic Acids Research
(2012)
40,
(doi: 10.1093/nar/gkr881)
Diversity-oriented synthesis
WRJD Galloway, RJ Spandl, A Bender, GL Thomas, M Diaz-Gavilan, KMG O'connell, DR Spring
(2012)
39
(doi: 10.1017/cbo9781139021500.007)
Discovery, design and synthesis of a novel series of non-peptidomimetic inhibitors of XIAP-caspase 9 interactions
DM Allwood, RM Myers, F Richards, A Bender, C Watts, SV Ley
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243,
(link to publication)
Discovery of potent and selective adenosine receptor ligands via multi-objective design
D Rodriguez, E Sotelo, H Gutierrez-de-Teran, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243,
(link to publication)
Exploring activity landscapes through molecular reference structures
D Marcus, HY Mussa, A Bender, RC Glen
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
244,
(link to publication)
Virtual screening data fusion using both structure- and ligand-based methods.
F Svensson, A Karlén, C Sköld
– Journal of chemical information and modeling
(2011)
52,
225
(doi: 10.1021/ci2004835)
Understanding and classifying metabolite space and Metabolite-Likeness
JE Peironcely, T Reijmers, L Coulier, A Bender, T Hankemeier
– PLoS One
(2011)
6,
e28966
(doi: 10.1371/journal.pone.0028966)
Which Compound to Select in Lead Optimization? Prospectively Validated Proteochemometric Models Guide Preclinical Development
GJP van Westen, JK Wegner, P Geluykens, L Kwanten, I Vereycken, A Peeters, AP Ijzerman, HWT van Vlijmen, A Bender
– PLoS One
(2011)
6,
e27518
(doi: 10.1371/journal.pone.0027518)
From in silico target prediction to multi-target drug design: Current databases, methods and applications
A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, MP Young, JL Jenkins, M Glick, RC Glen, A Bender
– Journal of Proteomics
(2011)
74,
2554
(doi: 10.1016/j.jprot.2011.05.011)
Computational Approaches in Cheminformatics and Bioinformatics
R Guha, A Bender
– Computational Approaches in Cheminformatics and Bioinformatics
(2011)
(doi: 10.1002/9781118131411)

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