Publications by Dr Andreas Bender

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)

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,

(DOI: 10.1007/978-3-642-34032-1_3)

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 Med Chem Lett

(2012)

177

(DOI: 10.1021/ml200149g)

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)

Predicting genes involved in human cancer using network contextual information.

H Rahmani, H Blockeel, A Bender

– Journal of integrative bioinformatics

(2012)

210

(DOI: 10.2390/biecoll-jib-2012-210)

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,

(DOI: 10.1145/2366316.2366334)

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)

Diversity-oriented synthesis

WRJD Galloway, RJ Spandl, A Bender, GL Thomas, M Diaz-Gavilan, KMG O'connell, DR Spring

(2012)

(DOI: 10.1017/CBO9781139021500.007)

Substructure-based virtual screening for adenosine A2A receptor ligands.

E van der Horst, R van der Pijl, T Mulder-Krieger, A Bender, AP Ijzerman

– ChemMedChem

(2011)

2302

(DOI: 10.1002/cmdc.201100369)

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

– J Chem Inf Model

(2011)

51,

1447

(DOI: 10.1021/ci2001583)

Ask the experts: focus on computational chemistry.

J Bajorath, ML Barreca, A Bender, R Bryce, M Hutter, C Laggner, C Laughton, Y Martin, J Mitchell, A Padova, S Renner, PM Selzer, W Sherman, W Sippl, C Taft, T Tuccinardi, G Vistoli, P Willett

– Future Med Chem

(2011)

909

(DOI: 10.4155/FMC.11.57)

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

– J Comput Aided Mol Des

(2011)

25,

533

(DOI: 10.1007/s10822-011-9440-2)

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)

Online chemical modeling environment (OCHEM): Web platform for data storage, model development and publishing of chemical information

I Sushko, AK Pandey, S Novotarskyi, R Körner, 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, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-De-Sousa, QY Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko

– Journal of Cheminformatics

(2011)

P20

(DOI: 10.1186/1758-2946-3-S1-P20)

Chemogenomics approaches for receptor deorphanization and extensions of the chemogenomics concept to phenotypic space

E van der Horst, JE Peironcely, GJP van Westen, OO van den Hoven, WRJD Galloway, DR Spring, JK Wegner, HWT van Vlijmen, AP Ijzerman, JP Overington, A Bender

– Current Topics in Medicinal Chemistry

(2011)

11,

1964

(DOI: 10.2174/156802611796391230)

Diversity-oriented synthesis of macrocyclic peptidomimetics

A Isidro-Llobet, T Murillo, P Bello, A Cilibrizzi, JT Hodgkinson, WRJD Galloway, A Bender, M Welch, DR Spring

– Proceedings of the National Academy of Sciences of the United States of America

(2011)

108,

6793

(DOI: 10.1073/pnas.1015267108)

Increased Diversity of Libraries from Libraries: Chemoinformatic Analysis of Bis-Diazacyclic Libraries

F López-Vallejo, A Nefzi, A Bender, JR Owen, IT Nabney, RA Houghten, JL Medina-Franco

– Chem Biol Drug Des

(2011)

77,

328

(DOI: 10.1111/j.1747-0285.2011.01100.x)

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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