Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 401 - 420 of 559 publications
Author(s)
Publication title
Journal Name
Publication year
International chemical identifier for reactions (RInChI)
G Grethe, JM Goodman, CH Allen
Journal of Cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-45)
Experimental confirmation of new drug-target interactions predicted by drug profile matching
L Végner, Á Peragovics, L Tombor, B Jelinek, P Czobor, A Bender, Z Simon, A Málnási-Csizmadia
J Med Chem
(2013)
56
(doi: 10.1021/jm400813y)
Extensions to In Silico Bioactivity Predictions Using Pathway Annotations and Differential Pharmacology Analysis: Application to Xenopus laevis Phenotypic Readouts
S Liggi, G Drakakis, AE Hendry, KM Hanson, SC Brewerton, GN Wheeler, MJ Bodkin, DA Evans, A Bender
Molecular Informatics
(2013)
32
(doi: 10.1002/minf.201300102)
Temperature measurements with two different IR sensors in a continuous-flow microwave heated system.
J Rydfjord, F Svensson, M Fagrell, J Sävmarker, M Thulin, M Larhed
Beilstein J Org Chem
(2013)
9
(doi: 10.3762/bjoc.9.244)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets
GJ van Westen, RF Swier, I Cortes-Ciriano, JK Wegner, JP Overington, AP Ijzerman, HW van Vlijmen, A Bender
Journal of Cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-41)
Decarboxylative Palladium(II)‐Catalyzed Synthesis of Aryl Amidines from Aryl Carboxylic Acids: Development and Mechanistic Investigation
J Rydfjord, F Svensson, A Trejos, PJR Sjöberg, C Sköld, J Sävmarker, LR Odell, M Larhed
Chemistry
(2013)
19
(doi: 10.1002/chem.201301809)
Diversity selection of compounds based on 'protein affinity fingerprints' improves sampling of bioactive chemical space.
HP Nguyen, A Koutsoukas, F Mohd Fauzi, G Drakakis, M Maciejewski, RC Glen, A Bender
Chemical biology & drug design
(2013)
82
(doi: 10.1111/cbdd.12155)
Reconstruction and Comparison of Cellular Signaling Pathway Resources for the Systems-Level Analysis of Cross-Talks
M Pálfy, L Földvári-Nagy, D Módos, K Lenti, T Korcsmáros
(2013)
1
(doi: 10.1007/978-94-007-6803-1_16)
In silico target predictions: Defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt Window
A Koutsoukas, R Lowe, Y Kalantarmotamedi, HY Mussa, W Klaffke, JBO Mitchell, RC Glen, A Bender
J Chem Inf Model
(2013)
53
(doi: 10.1021/ci300435j)
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
Hum Psychopharmacol
(2013)
28
(doi: 10.1002/hup.2322)
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
Seminars in cancer biology
(2013)
23
(doi: 10.1016/j.semcancer.2013.06.005)
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
Oxid Med Cell Longev
(2013)
2013
(doi: 10.1155/2013/737591)
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
(doi: 10.1186/1758-2946-5-s1-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
(doi: 10.1186/1758-2946-5-s1-p18)
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
(doi: 10.1186/1758-2946-5-s1-p15)
Relating GPCRs pharmacological space based on ligands chemical similarities
A Koutsoukas, R Torella, G Drakakis, A Bender, RC Glen
Journal of cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-s1-p26)
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
(doi: 10.1186/1758-2946-5-s1-p24)
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
(doi: 10.1186/1758-2946-5-s1-p31)
Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model
G Drakakis, A Koutsoukas, SC Brewerton, DD Evans, A Bender
Journal of cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-s1-p34)
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
(doi: 10.1371/journal.pcbi.1002899)
Yusuf Hamied Department of Chemistry
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