Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 261 - 280 of 582 publications
Author(s)
Publication title
Journal Name
Publication year
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender
Journal of Cheminformatics
(2017)
9
(doi: 10.1186/s13321-017-0249-4)
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening
Y Kong, A Bender, A Yan
Journal of Chemical Information and Modeling
(2017)
58
(doi: 10.1021/acs.jcim.7b00300)
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts.
D Fan, H Yang, F Li, L Sun, P Di, W Li, Y Tang, G Liu
Toxicology Research
(2017)
7
(doi: 10.1039/c7tx00259a)
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning
K Preuer, RPI Lewis, S Hochreiter, A Bender, KC Bulusu, G Klambauer
Bioinformatics (Oxford, England)
(2017)
34
(doi: 10.1093/bioinformatics/btx806)
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T kogej, O Engkvist, A Bender
Journal of Chemical Information and Modeling
(2017)
60
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T Kogej, O Engkvist, A Bender
Journal of chemical information and modeling
(2017)
57
(doi: 10.1021/acs.jcim.7b00295)
In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models.
L Sun, H Yang, J Li, T Wang, W Li, G Liu, Y Tang
ChemMedChem
(2017)
13
(doi: 10.1002/cmdc.201700582)
Towards the mode of action of Strobilanthes crispus through integrated computational and experimental analyses
KK Wong, LH Mervin, A Mazzolari, A Bender, NS Yaacob
Journal of Plant Biochemistry and Biotechnology
(2017)
26
(doi: 10.1007/s13562-017-0407-9)
Orthologue chemical space and its influence on target prediction.
LH Mervin
Bioinformatics (Oxford, England)
(2017)
34
(doi: 10.1093/bioinformatics/btx525)
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
Cell Syst
(2017)
5
(doi: 10.1016/j.cels.2017.07.007)
Jaqpot Quattro: A novel computational web platform for modelling and analysis in nanoinformatics.
C Chomenidis, G Drakakis, G Tsiliki, E Anagnostopoulou, A Valsamis, P Doganis, P Sopasakis, H Sarimveis
Journal of Chemical Information and Modeling
(2017)
57
(doi: 10.1021/acs.jcim.7b00223)
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors
F Svensson, A Bender, D Bailey
J Med Chem
(2017)
61
(doi: 10.1021/acs.jmedchem.7b00404)
Prediction of synergistic drug combinations
ZB Weinstein, A Bender, M Cokol
Current Opinion in Systems Biology
(2017)
4
(doi: 10.1016/j.coisb.2017.05.005)
In silico prediction of pesticide aquatic toxicity with chemical category approaches
F Li, D Fan, H Wang, H Yang, W Li, Y Tang, G Liu
Toxicol Res (Camb)
(2017)
6
(doi: 10.1039/c7tx00144d)
Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
International Journal of Pharmaceutics
(2017)
530
(doi: 10.1016/j.ijpharm.2017.07.059)
Genomic footprints of activated telomere maintenance mechanisms in cancer
L Sieverling, C Hong, S Koser, P Ginsbach, K Kleinheinz, B Hutter, D Braun, I Cortés-Ciriano, R Xi, R Kabbe, P Park, R Eils, M Schlesner, K Rippe, DTW Jones, B Brors, L Feuerbach, on behalf of the PCAWG Structural Variation Working Group, PCAWG SNV Calling Working Group, PCAWG Drivers and Functional Interpretation Group, PCAWG Evolution and Heterogeneity Working Group, PCAWG Technical Working Group, and the ICGC/TCGA Pan-Cancer Analysis of Whole Genomes Network
(2017)
(doi: 10.1101/157560)
Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat
G Drakakis, KA Wafford, SC Brewerton, MJ Bodkin, DA Evans, A Bender
ACS Chemical Biology
(2017)
12
(doi: 10.1021/acschembio.7b00209)
A molecular portrait of microsatellite instability across multiple cancers
I Cortes-Ciriano, S Lee, W-Y Park, T-M Kim, PJ Park
Nat Commun
(2017)
8
(doi: 10.1038/ncomms15180)
Drug Repurposing Review
D Cavalla, E Oerton, A Bender
(2017)
1-8
(doi: 10.1016/b978-0-12-409547-2.12283-8)
Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark
H Yang, J Li, Z Wu, W Li, G Liu, Y Tang
Chem Res Toxicol
(2017)
30
(doi: 10.1021/acs.chemrestox.7b00083)
Yusuf Hamied Department of Chemistry
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