Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 401 - 420 of 558 publications
Author(s)
Publication title
Journal Name
Publication year
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
Chem Biol
(2013)
20
(doi: 10.1016/j.chembiol.2013.09.012)
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 journal of organic chemistry
(2013)
9
(doi: 10.3762/bjoc.9.244)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): Comparative study 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: 10.1186/1758-2946-5-41)
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 (Weinheim an der Bergstrasse, Germany)
(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 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
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)
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)
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)
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)
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)
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)
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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CB2 1EW
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