Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 381 - 400 of 556 publications
Author(s)
Publication title
Journal Name
Publication year
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)
Synthesis and characterization of novel 2-amino-chromene-nitriles that target Bcl-2 in acute myeloid leukemia cell lines
HK Keerthy, M Garg, CD Mohan, V Madan, D Kanojia, R Shobith, S Nanjundaswamy, DJ Mason, A Bender, Basappa, KS Rangappa, HP Koeffler
PloS one
(2014)
9
(doi: 10.1371/journal.pone.0107118)
Novel Synthetic Biscoumarins Target Tumor Necrosis Factor-α in Hepatocellular Carcinoma in Vitro and in Vivo
HK Keerthy, CD Mohan, KS Siveen, JE Fuchs, S Rangappa, MS Sundaram, F Li, KS Girish, G Sethi, Basappa, A Bender, KS Rangappa
The Journal of biological chemistry
(2014)
289
(doi: 10.1074/jbc.M114.593855)
Connecting gene expression data from connectivity map and in silico target predictions for small molecule mechanism-of-action analysis.
AC Ravindranath, N Perualila-Tan, A Kasim, G Drakakis, S Liggi, SC Brewerton, D Mason, MJ Bodkin, DA Evans, A Bhagwat, W Talloen, HWH Göhlmann, Z Shkedy, A Bender, QSTAR Consortium
Molecular Omics
(2014)
11
(doi: 10.1039/c4mb00328d)
Toxicity prediction using heterogeneous chemical and biological data sources
A Bender
Toxicology Letters
(2014)
229
(doi: 10.1016/j.toxlet.2014.06.040)
Novel benzoxazine-based aglycones block glucose uptake in vivo by inhibiting glycosidases
H Bharathkumar, MS Sundaram, S Jagadish, S Paricharak, M Hemshekhar, D Mason, K Kemparaju, KS Girish, Basappa, A Bender, KS Rangappa
PLoS One
(2014)
9
(doi: 10.1371/journal.pone.0102759)
Predicting Toxic Effects of Metabolites
A Bender
(2014)
(doi: 10.1002/9783527673261.ch16)
Proteochemometric modeling in a Bayesian framework
I Cortes-Ciriano, GJ van Westen, EB Lenselink, DS Murrell, A Bender, T Malliavin
Journal of cheminformatics
(2014)
6
(doi: 10.1186/1758-2946-6-35)
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
Nature Biotechnology
(2014)
32
(doi: 10.1038/nbt.2877)
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
P Csermely, J Hódsági, T Korcsmáros, D Módos, ÁR Perez-Lopez, K Szalay, DV Veres, K Lenti, L-Y Wu, X-S Zhang
Semin Cancer Biol
(2014)
30
(doi: 10.1016/j.semcancer.2013.12.004)
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 Advances
(2014)
4
(doi: 10.1039/c4ra08713e)
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)
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
MedChemComm
(2014)
5
(doi: 10.1039/c3md00313b)
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)
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)
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)
Yusuf Hamied Department of Chemistry
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