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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 401 - 420 of 558 publications
Computer-aided (in silico) approaches in the mode-of-action analysis and safety assessment of ostarine and 4-methylamphetamine.
F Mohd Fauzi, A Koutsoukas, A Cunningham, A Gallegos, R Sedefov, A Bender
– Human psychopharmacology
(2013)
28,
365
Adaptation and learning of molecular networks as a description of cancer development at the systems-level: potential use in anti-cancer therapies.
DM Gyurkó, DV Veres, D Módos, K Lenti, T Korcsmáros, P Csermely
– Semin Cancer Biol
(2013)
23,
262
NRF2-ome: An Integrated Web Resource to Discover Protein Interaction and Regulatory Networks of NRF2
D Türei, D Papp, D Fazekas, L Földvári-Nagy, D Módos, K Lenti, P Csermely, T Korcsmáros
– Oxidative Medicine and Cellular Longevity
(2013)
2013,
737591
Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model
G Drakakis, A Koutsoukas, SC Brewerton, DDE Evans, A Bender
– Journal of Cheminformatics
(2013)
5,
P34
Relating GPCRs pharmacological space based on ligands chemical similarities
A Koutsoukas, R Torella, G Drakakis, A Bender, RC Glen
– Journal of cheminformatics
(2013)
5,
P26
Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, A Bender
– Journal of Cheminformatics
(2013)
5,
p44
In silico target prediction: identification of on- and off-targets for crop protection agents
RK Chiddarwar, A Bender, S Rohrer
– Journal of Cheminformatics
(2013)
5,
p18
Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization
S Paricharak, T Klenka, M Augustin, UA Patel, A Bender
– Journal of Cheminformatics
(2013)
5,
p24
Annotating targets with pathways: extending approaches to mode of action analysis
S Liggi, A Koutsoukas, YK Motamedi, RC Glen, A Bender
– Journal of cheminformatics
(2013)
5,
p15
Experimental validation of in silico target predictions on synergistic protein targets
I Cortes-Ciriano, A Koutsoukas, O Abian, A Bender, A Velazquez-Campoy
– Journal of Cheminformatics
(2013)
5,
P31
Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data
GJP van Westen, A Hendriks, JK Wegner, AP Ijzerman, HWT van Vlijmen, A Bender
– PLoS Computational Biology
(2013)
9,
e1002899
Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines.
F Mohd Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, RC Glen, A Bender
– Journal of Chemical Information and Modeling
(2013)
53,
661
SignaLink 2 - a signaling pathway resource with multi-layered regulatory networks.
D Fazekas, M Koltai, D Türei, D Módos, M Pálfy, Z Dúl, L Zsákai, M Szalay-Bekő, K Lenti, IJ Farkas, T Vellai, P Csermely, T Korcsmáros
– BMC Syst Biol
(2013)
7,
7
Theoretical and Experimental Investigation of Palladium(II)-Catalyzed Decarboxylative Addition of Arenecarboxylic Acid to Nitrile
F Svensson, RS Mane, J Savmarker, M Larhed, C Skold
– Organometallics
(2013)
32,
490
Experimental validation of in silico target predictions on synergistic protein targets
I Cortes-Ciriano, A Koutsoukas, O Abian, RC Glen, A Velazquez-Campoy, A Bender
– MedChemComm
(2013)
4,
278
Efficient calculation of compound similarity based on maximum common subgraphs and its application to prediction of gene transcript levels
RJPV Berlo, W Winterbach, MJLD Groot, A Bender, PJT Verheijen, MJT Reinders, DD Ridder
– International Journal of Bioinformatics Research and Applications
(2013)
9,
407
Linking Ayurveda and Western medicine by integrative analysis.
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, RC Glen, A Bender
– J Ayurveda Integr Med
(2013)
4,
117
Using multiobjective optimization and energy minimization to design an isoform-selective ligand of the 14-3-3 protein
H Sanchez-Faddeev, MTM Emmerich, FJ Verbeek, AH Henry, S Grimshaw, HP Spaink, HW Van Vlijmen, A Bender
– Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
(2012)
7610 LNCS,
12
PaDEL‐DDPredictor: Open‐source software for PD‐PK‐T prediction
Y He, CY Liew, N Sharma, SK Woo, YT Chau, CW Yap
– Journal of Computational Chemistry
(2012)
34,
604
Cheminformatics
JK Wegner, A Sterling, R Guha, A Bender, JL Faulon, J Hastings, N O'Boyle, J Overington, H Van Vlijmen, E Willighagen
– Communications of the ACM
(2012)
55,
65