Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 501 - 520 of 574 publications
Author(s)
Publication title
Journal Name
Publication year
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)
Enhancing search space diversity in multi-objective evolutionary drug molecule design using niching
JW Kruisselbrink, A Aleman, MTM Emmerich, AP IJzerman, A Bender, T Bäck, E Van Der Horst
Proceedings of the 11th Annual Genetic and Evolutionary Computation Conference Gecco 2009
(2009)
(doi: 10.1145/1569901.1569932)
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
J Biomol Screen
(2009)
14
(doi: 10.1177/1087057109335678)
Frequent substructure mining of GPCR ligands
EVD Horst, A Bender, AP Ijzerman
Chemistry Central Journal
(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
Journal of Proteome Research
(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
(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
J Chem Inf Model
(2009)
49
(doi: 10.1021/ci8003896)
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
J Chem Inf Model
(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
Journal of chemical information and modeling
(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)
Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis
J Scheiber, B Chen, M Milik, SC 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)
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
Journal of Chemical Information and Modeling
(2008)
48
(doi: 10.1021/ci800079x)
COMP 86-"Virtual Fragment Linking": An approach to identify potent binders from low affinity fragment hits
TJ Crisman, A Bender, M Milik, JL Jenkins, J Scheiber, SCK Sukuru, J Fejzo, U Hommel, JW Davies, M Glick
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2008)
236
Diversity-oriented synthesis
RJ Spandl, M Díaz-Gavilán, KMG O'Connell, GL Thomas, DR Spring
The Chemical Record
(2008)
8
(doi: 10.1002/tcr.20144)
Which aspects of HTS are empirically correlated with downstream success?
A Bender, D Bojanic, JW Davies, TJ Crisman, D Mikhailov, J Scheiber, JL Jenkins, Z Deng, WAG Hill, M Popov, E Jacoby, M Glick
Current Opinion in Drug Discovery and Development
(2008)
11
Distributed chemical computing using ChemStar: An open source Java remote method invocation architecture applied to large scale molecular data from PubChem
M Karthikeyan, S Krishnan, AK Pandey, A Bender, A Tropsha
J Chem Inf Model
(2008)
48
(doi: 10.1021/ci700334f)
Yusuf Hamied Department of Chemistry
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