Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 381 - 400 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
Which kinase to hit in NCI-60? From a selectivity problem to a multitarget solution
OM Lucio, AC Ravindranath, Q Ul Ain, K Birchall, C Mpamhanga, S Knapp, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2015)
250
Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials
S Anusha, A Sinha, CP Babu Rajeev, TTT Chu, J Mathai, H Ximei, JE Fuchs, N Shivananju, A Bender, PR Preiser, KS Rangappa, Basappa, R Chandramohanadas
Organic and Biomolecular Chemistry
(2015)
13
(doi: 10.1039/c5ob01479d)
Identification of the first surrogate agonists for the G protein-coupled receptor GPR132
MA Shehata, HB Christensen, V Isberg, DS Pedersen, A Bender, H Bräuner-Osborne, DE Gloriam
Rsc Advances
(2015)
5
(doi: 10.1039/c5ra04804d)
Polypharmacology modelling using proteochemometrics (PCM): Recent methodological developments, applications to target families, and future prospects
I Cortés-Ciriano, QU Ain, V Subramanian, EB Lenselink, O Méndez-Lucio, AP IJzerman, G Wohlfahrt, P Prusis, TE Malliavin, GJP van Westen, A Bender
Medchemcomm
(2015)
6
(doi: 10.1039/c4md00216d)
Novel synthetic coumarins that targets NF-κB in Hepatocellular carcinoma.
M Neelgundmath, KR Dinesh, CD Mohan, F Li, X Dai, KS Siveen, S Paricharak, DJ Mason, JE Fuchs, G Sethi, A Bender, KS Rangappa, O Kotresh, Basappa
Bioorganic & medicinal chemistry letters
(2014)
25
(doi: 10.1016/j.bmcl.2014.12.065)
Extending in silico mechanism-of-Action analysis by annotating targets with pathways: Application to cellular cytotoxicity readouts
S Liggi, G Drakakis, A Koutsoukas, I Cortes-Ciriano, P Martínez-Alonso, TE Malliavin, A Velazquez-Campoy, SC Brewerton, MJ Bodkin, DA Evans, RC Glen, JA Carrodeguas, A Bender
Future Med Chem
(2014)
6
(doi: 10.4155/fmc.14.137)
Target Fishing: A Single-Label or Multi-Label Problem?
AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen
arXiv
(2014)
Inhibition of Insulin-Regulated Aminopeptidase (IRAP) by Arylsulfonamides
SR Borhade, U Rosenström, J Sävmarker, T Lundbäck, A Jenmalm-Jensen, K Sigmundsson, H Axelsson, F Svensson, V Konda, C Sköld, M Larhed, M Hallberg
ChemistryOpen
(2014)
3
(doi: 10.1002/open.201402027)
A community computational challenge to predict the activity of pairs of compounds
M Bansal, J Yang, C Karan, MP Menden, JC Costello, H Tang, G Xiao, Y Li, J Allen, R Zhong, B Chen, M Kim, T Wang, LM Heiser, R Realubit, M Mattioli, MJ Alvarez, Y Shen, NCI-DREAM Community, D Gallahan, D Singer, J Saez-Rodriguez, Y Xie, G Stolovitzky, A Califano, NCI-DREAM Community
Nature biotechnology
(2014)
32
(doi: 10.1038/nbt.3052)
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)
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 bioSystems
(2014)
11
(doi: 10.1039/c4mb00328d)
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)
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)
Yusuf Hamied Department of Chemistry
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