Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 401 - 420 of 574 publications
Author(s)
Publication title
Journal Name
Publication year
Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features.
QU Ain, O Méndez-Lucio, IC Ciriano, T Malliavin, GJP van Westen, A Bender
Integr. Biol.
(2014)
6
(doi: 10.1039/c4ib00175c)
Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.
S Paricharak, T Klenka, M Augustin, UA Patel, A Bender
Journal of cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-49)
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
J. Chem. Inf. Model.
(2013)
54
(doi: 10.1021/ci400469u)
canSAR: updated cancer research and drug discovery knowledgebase.
KC Bulusu, JE Tym, EA Coker, AC Schierz, B Al-Lazikani
Nucleic acids research
(2013)
42
(doi: 10.1093/nar/gkt1182)
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)
International chemical identifier for reactions (RInChI) Dr Antony Williams
G Grethe, JM Goodman, CH Allen
Journal of Cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-45)
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
Chemistry & biology
(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
Journal of Medicinal Chemistry
(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 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: 10.1186/1758-2946-5-42)
Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.
GJ van Westen, RF Swier, JK Wegner, AP Ijzerman, HW van Vlijmen, A Bender
Journal of cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-42)
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 Naive Bayes and Parzen-Rosenblatt Window
A Koutsoukas, R Lowe, Y Kalantarmotamedi, HY Mussa, W Klaffke, JBO Mitchell, RC Glen, A Bender
Journal of Chemical Information and Modeling
(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 Clinical and Experimental
(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
Semin Cancer Biol
(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)
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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