Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 381 - 400 of 560 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, ICO Ciriano, T Malliavin, GJP van Westen, A Bender
Integrative biology : quantitative biosciences from nano to macro
(2014)
6
(doi: 10.1039/c4ib00175c)
Palladium(II)-catalyzed desulfitative synthesis of aryl ketones from sodium arylsulfinates and nitriles: scope, limitations, and mechanistic studies.
B Skillinghaug, C Sköld, J Rydfjord, F Svensson, M Behrends, J Sävmarker, PJR Sjöberg, M Larhed
The Journal of organic chemistry
(2014)
79
(doi: 10.1021/jo501875n)
Development of a Novel Azaspirane That Targets the Janus Kinase-Signal Transducer and Activator of Transcription (STAT) Pathway in Hepatocellular Carcinoma in Vitro and in Vivo
CD Mohan, H Bharathkumar, KC Bulusu, V Pandey, S Rangappa, JE Fuchs, MK Shanmugam, X Dai, F Li, A Deivasigamani, KM Hui, AP Kumar, PE Lobie, A Bender, Basappa, G Sethi, KS Rangappa
Journal of Biological Chemistry
(2014)
289
(doi: 10.1074/jbc.M114.601104)
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
J Biol Chem
(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. 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
Semin Cancer Biol
(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)
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
RSC Medicinal Chemistry
(2014)
5
(doi: 10.1039/c3md00119a)
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)
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)
Yusuf Hamied Department of Chemistry
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