Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 441 - 460 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
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
(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
(doi: 10.1021/ci200542m)
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
(doi: 10.2174/138161212799436359)
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)
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
(doi: 10.1021/ml200149g)
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
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
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, 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
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
(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
(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
(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
(doi: 10.1016/j.jprot.2011.05.011)
Bridging Chemical and Biological Data: Implications for Pharmaceutical Drug Discovery
JL Jenkins, J Scheiber, D Mikhailov, A Bender, A Schuffenhauer, B Cornett, V Chan, J Kondracki, B Rohde, JW Davies
(2011)
(doi: 10.1002/9781118131411.ch2)
Computational Approaches in Cheminformatics and Bioinformatics
R Guha, A Bender
Computational Approaches in Cheminformatics and Bioinformatics
(2011)
(doi: 10.1002/9781118131411)
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
(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
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
Curr Top Med Chem
(2011)
11
(doi: 10.2174/156802611796391230)
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 Medicinal Chemistry
(2011)
3
(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
Journal of Computer-Aided Molecular Design
(2011)
25
(doi: 10.1007/s10822-011-9440-2)
Yusuf Hamied Department of Chemistry
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