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Currently displaying 381 - 400 of 561 publications

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)

1213

(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)

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)

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

The Journal of biological chemistry

(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)

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)

e107118

(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

31879

(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

Mol Biosyst

(2014)

(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)

e102759

(doi: 10.1371/journal.pone.0102759)

Predicting Toxic Effects of Metabolites

A Bender

(2014)

397

(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)

(doi: 10.1186/1758-2946-6-35)

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)

2180

(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

Nature biotechnology

(2014)

1202

(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 : a European journal of chemical biology

(2014)

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

Semin Cancer Biol

(2014)

(doi: 10.1016/j.semcancer.2013.12.004)