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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 241 - 260 of 558 publications
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,
211
(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,
1538
(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,
3902
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,
2741
(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,
572
(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,
451
(doi: 10.1007/s13562-017-0407-9)
Orthologue chemical space and its influence on target prediction
LH Mervin
– Bioinformatics (Oxford, England)
(2017)
34,
72
(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,
152
(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
– J Chem Inf Model
(2017)
57,
2161
(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,
1415
(doi: 10.1021/acs.jmedchem.7b00404)
Prediction of synergistic drug combinations
ZB Weinstein, A Bender, M Cokol
– Current Opinion in Systems Biology
(2017)
4,
24
(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,
831
(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,
165
(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)
157560
(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,
1593
(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,
15180
(doi: 10.1038/ncomms15180)
Drug Repurposing Review
D Cavalla, E Oerton, A Bender
(2017)
1-8,
11
(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
– Chemical Research in Toxicology
(2017)
30,
1355
(doi: 10.1021/acs.chemrestox.7b00083)
Discovery and optimization of 3-(4-aryl/heteroarylsulfonyl)piperazin-1-yl)-6-(piperidin-1-yl)pyridazines as novel, CNS penetrant pan-muscarinic antagonists
AM Bender, RL Weiner, VB Luscombe, S Ajmera, HP Cho, S Chang, X Zhan, AL Rodriguez, CM Niswender, DW Engers, TM Bridges, PJ Conn, CW Lindsley
– Bioorg Med Chem Lett
(2017)
27,
3576
(doi: 10.1016/j.bmcl.2017.05.042)
Prediction of Antibiotic Interactions Using Descriptors Derived from Molecular Structure
DJ Mason, I Stott, S Ashenden, ZB Weinstein, I Karakoc, S Meral, N Kuru, A Bender, M Cokol
– Journal of medicinal chemistry
(2017)
60,
3902
(doi: 10.1021/acs.jmedchem.7b00204)

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