Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 481 - 500 of 561 publications
Author(s)
Publication title
Journal Name
Publication year
Compound bioactivities go public
A Bender
Nature Chemical Biology
(2010)
6
(doi: 10.1038/nchembio.354)
Preface
J-L Faulon, A Bender
(2010)
Predicting the functions of proteins in Protein-Protein Interaction networks from global information
H Rahmani, H Blockeel, A Bender
PROCEEDINGS OF THE THIRD INTERNATIONAL WORKSHOP ON MACHINE LEARNING IN SYSTEMS BIOLOGY
(2010)
8
Scaffold Diversity Analysis of Compound Data Sets Using an Entropy‐Based Measure
JL Medina‐Franco, K Martínez‐Mayorga, A Bender, T Scior
QSAR and Combinatorial Science
(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
Journal of Chemical Information and Modeling
(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 conference on Genetic and evolutionary computation
(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
Journal of medicinal chemistry
(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
Journal of Proteome Research
(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
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
J Chem Inf Model
(2009)
49
(doi: 10.1021/ci800379q)
Yusuf Hamied Department of Chemistry
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CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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