Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 261 - 280 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
Analysing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment
S Ashenden, T Kogej, O Engkvist, E Rivers, A Madin, K Goldberg, I Storer, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Computer-aided design of multi-target ligands at A
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender
J Cheminform
(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
J Chem Inf Model
(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
Toxicol Res (Camb)
(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
(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
J Chem Inf Model
(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 Systems
(2017)
5
(doi: 10.1016/j.cels.2017.07.007)
Jaqpot Quattro: A Novel Computational Web Platform for Modeling 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
Journal of Medicinal Chemistry
(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, SD Koser, P Ginsbach, K Kleinheinz, B Hutter, DM Braun, I Cortés-Ciriano, R Xi, R Kabbe, PJ Park, R Eils, M Schlesner, K Rippe, DTW Jones, B Brors, L Feuerbach, PDAFIG PCAWG SNV Calling Working Group
(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)
Yusuf Hamied Department of Chemistry
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