Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 401 - 420 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naive Bayes and Parzen-Rosenblatt Window (vol 53, pg 1957, 2013)
A Koutsoukas, R Lowe, Y KalantarMotamedi, HY Mussa, W Klaffke, JB Mitchell, RC Glen, A Bender
Journal of Chemical Information and Modeling
(2014)
54
(doi: 10.1021/ci500255v)
A community effort to assess and improve drug sensitivity prediction algorithms.
JC Costello, LM Heiser, E Georgii, M Gönen, MP Menden, NJ Wang, M Bansal, M Ammad-ud-din, P Hintsanen, SA Khan, J-P Mpindi, O Kallioniemi, A Honkela, T Aittokallio, K Wennerberg, NCI DREAM Community, JJ Collins, D Gallahan, D Singer, J Saez-Rodriguez, S Kaski, JW Gray, G Stolovitzky
Nat Biotechnol
(2014)
32
(doi: 10.1038/nbt.2877)
Towards predictive resistance models for agrochemicals by combining chemical and protein similarity via proteochemometric modelling
GJP van Westen, A Bender, JP Overington
Journal of Chemical Biology
(2014)
7
(doi: 10.1007/s12154-014-0112-2)
Biofragments: An Approach towards Predicting Protein Function Using Biologically Related Fragments and its Application to Mycobacterium tuberculosis CYP126
SA Hudson, EH Mashalidis, A Bender, KJ McLean, AW Munro, C Abell
Chembiochem
(2014)
15
(doi: 10.1002/cbic.201300697)
Cancer stem cells display extremely large evolvability: alternating plastic and rigid networks as a potential Mechanism Network models, novel therapeutic target strategies, and the contributions of hypoxia, inflammation and cellular senescence
P Csermely, J Hódsági, T Korcsmáros, D Módos, ÁR Perez-Lopez, K Szalay, DV Veres, K Lenti, L-Y Wu, X-S Zhang
Seminars in cancer biology
(2014)
30
(doi: 10.1016/j.semcancer.2013.12.004)
CanSAR: Updated cancer research and drug discovery knowledgebase
KC Bulusu, JE Tym, EA Coker, AC Schierz, B Al-Lazikani
Nucleic Acids Research
(2014)
42
(doi: 10.1093/nar/gkt1182)
Synthesis and biological evaluation of tetrahydropyridinepyrazoles (‘PFPs’) as inhibitors of STAT3 phosphorylation
CN Revanna, Basappa, V Srinivasa, F Li, KS Siveen, X Dai, SN Swamy, DG Bhadregowda, G Sethi, K Mantelingu, A Bender, K Rangappa
MedChemComm
(2014)
5
(doi: 10.1039/c3md00119a)
Comparative mode-of-action analysis following manual and automated phenotype detection in Xenopus laevis
G Drakakis, AE Hendry, K Hanson, SC Brewerton, MJ Bodkin, DA Evans, GN Wheeler, A Bender
RSC Medicinal Chemistry
(2014)
5
(doi: 10.1039/c3md00313b)
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)
Synthesis, biological evaluation and in silico and in vitro mode-of-action analysis of novel dihydropyrimidones targeting PPAR-γ
H Bharathkumar, S Paricharak, KR Dinesh, KS Siveen, JE Fuchs, S Rangappa, CD Mohan, N Mohandas, AP Kumar, G Sethi, A Bender, B Basappa, KS Rangappa
RSC Adv.
(2014)
4
(doi: 10.1039/c4ra08713e)
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)
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)
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)
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
Chemistry & Biology
(2013)
20
(doi: 10.1016/j.chembiol.2013.09.012)
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 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, JK Wegner, AP Ijzerman, HW van Vlijmen, A Bender
Journal of cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-41)
Yusuf Hamied Department of Chemistry
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