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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 381 - 400 of 573 publications
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,
1023
(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,
12018
(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
– J Biol Chem
(2014)
289,
34296
(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,
119
(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,
e107118
(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 Omics
(2014)
11,
86
(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
– The Journal of biological chemistry
(2014)
289,
31879
(doi: 10.1074/jbc.m114.593855)
Toxicity prediction using heterogeneous chemical and biological data sources
A Bender
– Toxicology Letters
(2014)
229,
S4
(doi: 10.1016/j.toxlet.2014.06.040)
Predicting Toxic Effects of Metabolites
A Bender
(2014)
397
(doi: 10.1002/9783527673261.ch16)
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,
e102759
(doi: 10.1371/journal.pone.0102759)
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,
35
(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,
1202
(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,
119
(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 : a European journal of chemical biology
(2014)
15,
549
(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,
42
(doi: 10.1016/j.semcancer.2013.12.004)
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,
386
(doi: 10.1039/c3md00313b)
Synthesis and biological evaluation of tetrahydropyridinepyrazoles ('PFPs') as inhibitors of STAT3 phosphorylation
CN Revanna, V Srinivasa, F Li, KS Siveen, X Dai, SN Swamy, DG Bhadregowda, G Sethi, K Mantelingu, A Bender, R Ks
– MedChemComm
(2014)
5,
32
(doi: 10.1039/c3md00119a)
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
– Integrative Biology
(2014)
6,
1023
(doi: 10.1039/c4ib00175c)
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, 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, Basappa, KS Rangappa
– RSC Adv.
(2014)
4,
45143
(doi: 10.1039/c4ra08713e)

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