Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 481 - 500 of 559 publications
Author(s)
Publication title
Journal Name
Publication year
Scaffold diversity analysis of compound data sets using an entropy-based measure
JL Medina‐Franco, K Martínez‐Mayorga, A Bender, T Scior
Molecular Informatics
(2009)
28
(doi: 10.1002/qsar.200960069)
Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors.
JA Wilson, A Bender, T Kaya, PA Clemons
J Chem Inf Model
(2009)
49
(doi: 10.1021/ci900190z)
Chemogenomics: Looking at biology through the lens of chemistry
MR Doddareddy, GJP van Westen, E van der Horst, JE Peironcely, F Corthals, AP Ijzerman, M Emmerich, JL Jenkins, A Bender
Statistical Analysis and Data Mining The ASA Data Science Journal
(2009)
2
(doi: 10.1002/sam.10046)
Knowledge-based and computational approaches to in vitro safety pharmacology
J Scheiber, A Bender, K Azzaoui, J Jenkins
(2009)
43
(doi: 10.1002/9783527627448.ch13)
A quantitative bgl operon model for E. coli requires bglF conformational change for sugar transport
P Chopra, A Bender
Lecture Notes in Computer Science Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics
(2009)
5121 LNBI
(doi: 10.1007/978-3-540-88765-2-1)
Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds.
Y Feng, TJ Mitchison, A Bender, DW Young, JA Tallarico
Nature reviews. Drug discovery
(2009)
8
(doi: 10.1038/nrd2876)
Enhancing search space diversity in multi-objective evolutionary drug molecule design using niching
JW Kruisselbrink, A Aleman, MTM Emmerich, AP IJzerman, A Bender, T Baeck, E van der Horst
Proceedings of the 11th Annual Genetic and Evolutionary Computation Conference Gecco 2009
(2009)
(doi: 10.1145/1569901.1569932)
SPREAD—exploiting chemical features that cause differential activity behavior
J Scheiber, JL Jenkins, A Bender, M Milik, D Mikhailov, SCK Sukuru, B Cornett, S Whitebread, L Urban, JW Davies, M Glick
Statistical Analysis and Data Mining The ASA Data Science Journal
(2009)
2
(doi: 10.1002/sam.10036)
Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity.
SCK Sukuru, JL Jenkins, REJ Beckwith, J Scheiber, A Bender, D Mikhailov, JW Davies, M Glick
SLAS Discovery
(2009)
14
(doi: 10.1177/1087057109335678)
Frequent substructure mining of GPCR ligands
EVD Horst, A Bender, A IJzerman
BMC Chemistry
(2009)
3
(doi: 10.1186/1752-153x-3-s1-p69)
Mapping adverse drug reactions in chemical space
J Scheiber, JL Jenkins, SCK Sukuru, A Bender, D Mikhailov, M Milik, K Azzaoui, S Whitebread, J Hamon, L Urban, M Glick, JW Davies
J Med Chem
(2009)
52
(doi: 10.1021/jm801546k)
Fishing the Target of Antitubercular Compounds: In Silico Target Deconvolution Model Development and Validation
P Prathipati, NL Ma, UH Manjunatha, A Bender
J Proteome Res
(2009)
8
(doi: 10.1021/pr8010843)
Use of ligand based models for protein domains to predict novel molecular targets and applications to triage affinity chromatography data.
A Bender, D Mikhailov, M Glick, J Scheiber, JW Davies, S Cleaver, S Marshall, JA Tallarico, E Harrington, I Cornella-Taracido, JL Jenkins
J Proteome Res
(2009)
8
(doi: 10.1021/pr900107z)
The discovery of antibacterial agents using diversity-oriented synthesis
WRJD Galloway, A Bender, M Welch, DR Spring
Chemical communications (Cambridge, England)
(2009)
(doi: 10.1039/b816852k)
Substructure mining of GPCR ligands reveals activity-class specific functional groups in an unbiased manner.
E van der Horst, Y Okuno, A Bender, AP IJzerman
Journal of chemical information and modeling
(2009)
49
(doi: 10.1021/ci8003896)
Gaining insight into off-target mediated effects of drug candidates with a comprehensive systems chemical biology analysis.
J Scheiber, B Chen, M Milik, SCK Sukuru, A Bender, D Mikhailov, S Whitebread, J Hamon, K Azzaoui, L Urban, M Glick, JW Davies, JL Jenkins
J Chem Inf Model
(2009)
49
(doi: 10.1021/ci800344p)
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
JL Medina-Franco, K Martínez-Mayorga, A Bender, RM Marín, MA Giulianotti, C Pinilla, RA Houghten
Journal of chemical information and modeling
(2009)
49
(doi: 10.1021/ci800379q)
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
A Bender, JL Jenkins, J Scheiber, SCK Sukuru, M Glick, JW Davies
Journal of Chemical Information and Modeling
(2009)
49
(doi: 10.1021/ci800249s)
Computational methods to support high-content screening: From compound selection and data analysis to postulating target hypotheses
A Kümmel, D Gabriel, CN Parker, A Bender
Expert Opinion on Drug Discovery
(2008)
4
(doi: 10.1517/17460440802586434)
Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics.
F Nigsch, A Bender, JL Jenkins, JBO Mitchell
J Chem Inf Model
(2008)
48
(doi: 10.1021/ci800079x)
Yusuf Hamied Department of Chemistry
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CB2 1EW
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enquiries@ch.cam.ac.uk
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