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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 421 - 440 of 559 publications
PaDEL-DDPredictor: Open-source software for PD-PK-T prediction
Y He, CY Liew, N Sharma, SK Woo, YT Chau, CW Yap
– J Comput Chem
(2012)
34,
604
(doi: 10.1002/jcc.23173)
Utilizing traditional Chinese for the discovery of efficacious new drugs
A Bender
– Journal of Translational Medicine
(2012)
10,
a34
(doi: 10.1186/1479-5876-10-s2-a34)
A two-directional strategy for the diversity-oriented synthesis of macrocyclic scaffolds
KMG O'Connell, HSG Beckmann, L Laraia, HT Horsley, A Bender, AR Venkitaraman, DR Spring
– Org Biomol Chem
(2012)
10,
7545
(doi: 10.1039/c2ob26272j)
Predicting genes involved in human cancer using network contextual information.
H Rahmani, H Blockeel, A Bender
– Journal of Integrative Bioinformatics
(2012)
9,
210
(doi: 10.1515/jib-2012-210)
Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data.
GJP van Westen, OO van den Hoven, R van der Pijl, T Mulder-Krieger, H de Vries, JK Wegner, AP Ijzerman, HWT van Vlijmen, A Bender
– Journal of Medicinal Chemistry
(2012)
55,
7010
(doi: 10.1021/jm3003069)
Consensus QSAR model for identifying novel H5N1 inhibitors.
N Sharma, CW Yap
– Mol Divers
(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 letters
(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
– Journal of medicinal chemistry
(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
– J Chem Inf Model
(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)
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)
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)
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)
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)

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