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Department of Chemistry

 

Publications by Dr Andreas Bender

Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases
S Paricharak, T Klenka, M Augustin, UA Patel, A Bender
– Journal of Cheminformatics
(2013)
5,
49
(DOI: 10.1186/1758-2946-5-49)
Linking Ayurveda and Western medicine by integrative analysis.
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, RC Glen, A Bender
– Journal of Ayurveda and integrative medicine
(2013)
4,
117
(DOI: 10.4103/0975-9476.113882)
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,
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)
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
– J Med Chem
(2012)
55,
7010
(DOI: 10.1021/jm3003069)
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
– J Chem Inf Model
(2012)
52,
1713
(DOI: 10.1021/ci2005115)
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
– J Chem Inf Model
(2012)
52,
617
(DOI: 10.1021/ci200542m)
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,
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,
Predicting Genes Involved in Human Cancer Using Network Contextual Information
H Rahmani, H Blockeel, A Bender
– Journal of integrative bioinformatics
(2012)
9,
44
(DOI: 10.1515/jib-2012-210)
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)
Predicting genes involved in human cancer using network contextual information.
H Rahmani, H Blockeel, A Bender
– Journal of integrative bioinformatics
(2012)
9,
210
(DOI: 10.2390/biecoll-jib-2012-210)
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)
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 Med Chem Lett
(2012)
3,
177
(DOI: 10.1021/ml200149g)
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)
Cheminformatics
JK Wegner, A Sterling, R Guha, A Bender, JL Faulon, J Hastings, N O'Boyle, J Overington, H Van Vlijmen, E Willighagen
– Communications of the ACM
(2012)
55,
65
(DOI: 10.1145/2366316.2366334)
Using multiobjective optimization and energy minimization to design an isoform-selective ligand of the 14-3-3 protein
H Sanchez-Faddeev, MTM Emmerich, FJ Verbeek, AH Henry, S Grimshaw, HP Spaink, HW Van Vlijmen, A Bender
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2012)
7610 LNCS,
12
(DOI: 10.1007/978-3-642-34032-1_3)
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)
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)

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