Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 401 - 420 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
A Koutsoukas, S Paricharak, WRJD Galloway, DR Spring, AP Ijzerman, RC Glen, D Marcus, A Bender
Journal of chemical information and modeling
(2013)
54
(doi: 10.1021/ci400469u)
Abstract B96: Design, synthesis and biological evaluation of a novel allosteric inhibitor of HSET that damages cancer cells with supernumerary centrosomes.
CA Watts, FM Richards, A Bender, PJ Bond, O Korb, O Kern, M Riddick, P Owen, RM Myers, J Raff, F Gergely, DI Jodrell, SV Ley
Molecular Cancer Therapeutics
(2013)
12
(doi: 10.1158/1535-7163.TARG-13-B96)
Design, Synthesis, and Biological Evaluation of an Allosteric Inhibitor of HSET that Targets Cancer Cells with Supernumerary Centrosomes
CA Watts, FM Richards, A Bender, PJ Bond, O Korb, O Kern, M Riddick, P Owen, RM Myers, J Raff, F Gergely, DI Jodrell, SV Ley
Cell Chemical Biology
(2013)
20
(doi: 10.1016/j.chembiol.2013.09.012)
International chemical identifier for reactions (RInChI)
G Grethe, JM Goodman, CH Allen
J Cheminform
(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
Mol Inform
(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 Journal of Organic Chemistry
(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
J Cheminform
(2013)
5
(doi: 10.1186/1758-2946-5-42)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): Modeling performance of 13 amino acid descriptor sets
GJ van Westen, RF Swier, JK Wegner, AP Ijzerman, HW van Vlijmen, A Bender
J Cheminform
(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 – A European Journal
(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 and 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 Naive 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
Human Psychopharmacology
(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
Oxidative Medicine and Cellular Longevity
(2013)
2013
(doi: 10.1155/2013/737591)
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)
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)
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)
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)
Yusuf Hamied Department of Chemistry
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