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Department of Chemistry

 
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
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
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
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
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
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
– Curr Pharm Des
(2012)
18,
1266
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
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
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
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
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
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
Predicting genes involved in human cancer using network contextual information.
H Rahmani, H Blockeel, A Bender
– Journal of integrative bioinformatics
(2012)
9,
210
Diversity-Oriented Synthesis
WRJD Galloway, RJ Spandl, A Bender, GL Thomas, M Diaz-Gavilan, KMG O'connell, DR Spring
(2012)
39
Substructure-Based Virtual Screening for Adenosine A(2A) Receptor Ligands
E van der Horst, R van der Pijl, T Mulder-Krieger, A Bender, AP Ijzerman
– ChemMedChem
(2011)
6,
2302
Libraries from Libraries: Comprehensive characterization of molecular diversity of bis-diazacyclic libraries
F Lopez-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2011)
242,
P-glycoprotein substrate models using support vector machines based on a comprehensive data set.
Z Wang, Y Chen, H Liang, A Bender, RC Glen, A Yan
– Journal of Chemical Information and Modeling
(2011)
51,
1447
Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, C Schwab, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko
– Journal of Computer-Aided Molecular Design
(2011)
25,
533