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Currently displaying 321 - 340 of 559 publications

A Nano-MgO and Ionic Liquid-Catalyzed 'Green' Synthesis Protocol for the Development of Adamantyl-Imidazolo-Thiadiazoles as Anti-Tuberculosis Agents Targeting Sterol 14α-Demethylase (CYP51)

S Anusha, B Cp, CD Mohan, J Mathai, S Rangappa, S Mohan, Chandra, S Paricharak, L Mervin, JE Fuchs, M M, A Bender, Basappa, KS Rangappa

– PloS one

(2015)

10,

e0139798

(doi: 10.1371/journal.pone.0139798)

Development of Novel Triazolo-Thiadiazoles from Heterogeneous “Green” Catalysis as Protein Tyrosine Phosphatase 1B Inhibitors

CP Baburajeev, C Dhananjaya Mohan, H Ananda, S Rangappa, JE Fuchs, S Jagadish, K Sivaraman Siveen, A Chinnathambi, S Ali Alharbi, ME Zayed, J Zhang, F Li, G Sethi, KS Girish, A Bender, Basappa, KS Rangappa

– Scientific Reports

(2015)

14195

(doi: 10.1038/srep14195)

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

I Cortés-Ciriano, GJP van Westen, G Bouvier, M Nilges, JP Overington, A Bender, TE Malliavin

– Bioinformatics

(2015)

32,

(doi: 10.1093/bioinformatics/btv529)

Modelling of compound combination effects and applications to efficacy and toxicity: State-of-the-art, challenges and perspectives

KC Bulusu, R Guha, DJ Mason, RPI Lewis, E Muratov, Y Kalantar Motamedi, M Cokol, A Bender

– Drug discovery today

(2015)

21,

225

(doi: 10.1016/j.drudis.2015.09.003)

Chemically Aware Model Builder (camb): An R package for property and bioactivity modelling of small molecules

DS Murrell, I Cortes-Ciriano, GJP van Westen, IP Stott, A Bender, TE Malliavin, RC Glen

– Journal of Cheminformatics

(2015)

(doi: 10.1186/s13321-015-0086-2)

Virtual Screening for Transition State Analogue Inhibitors of IRAP Based on Quantum Mechanically Derived Reaction Coordinates.

F Svensson, K Engen, T Lundbäck, M Larhed, C Sköld

– J Chem Inf Model

(2015)

55,

1984

(doi: 10.1021/acs.jcim.5b00359)

Synthesis of 1,2-benzisoxazole tethered 1,2,3-triazoles that exhibit anticancer activity in acute myeloid leukemia cell lines by inhibiting histone deacetylases, and inducing p21 and tubulin acetylation.

N Ashwini, M Garg, CD Mohan, JE Fuchs, S Rangappa, S Anusha, TR Swaroop, KS Rakesh, D Kanojia, V Madan, A Bender, HP Koeffler, Basappa, KS Rangappa

– Bioorganic & medicinal chemistry

(2015)

23,

6157

(doi: 10.1016/j.bmc.2015.07.069)

Synergy Maps: Exploring compound combinations using network-based visualization

R Lewis, R Guha, T Korcsmaros, A Bender

– Journal of cheminformatics

(2015)

(doi: 10.1186/s13321-015-0090-6)

Design, synthesis and evaluation of semi-synthetic triazole-containing caffeic acid analogues as 5-lipoxygenase inhibitors

D De Lucia, OM Lucio, B Musio, A Bender, M Listing, S Dennhardt, A Koeberle, U Garscha, R Rizzo, S Manfredini, O Werz, SV Ley

– European Journal of Medicinal Chemistry

(2015)

101,

573

(doi: 10.1016/j.ejmech.2015.07.011)

Screening of quinoline, 1,3-benzoxazine, and 1,3-oxazine-based small molecules against isolated methionyl-tRNA synthetase and A549 and HCT116 cancer cells including an in silico binding mode analysis

H Bharathkumar, CD Mohan, S Rangappa, T Kang, HK Keerthy, JE Fuchs, NH Kwon, A Bender, S Kim, Basappa, KS Rangappa

– Organic & Biomolecular Chemistry

(2015)

13,

9381

(doi: 10.1039/c5ob00791g)

Using a Human Disease Network for augmenting prior knowledge about diseases

H Rahmani, H Blockeel, A Bender

– Intelligent Data Analysis

(2015)

19,

897

(doi: 10.3233/ida-150750)

Metrabase: A cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling

L Mak, D Marcus, A Howlett, G Yarova, G Duchateau, W Klaffke, A Bender, RC Glen

– Journal of cheminformatics

(2015)

(doi: 10.1186/s13321-015-0083-5)

Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets

I Cortes-Ciriano, A Bender, TE Malliavin

– J Chem Inf Model

(2015)

55,

1413

(doi: 10.1021/acs.jcim.5b00101)

Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2

V Srinivas, CD Mohan, CP Baburajeev, S Rangappa, S Jagadish, JE Fuchs, AY Sukhorukov, Chandra, DJ Mason, KS Sharath Kumar, M Madegowda, A Bender, Basappa, KS Rangappa

– Bioorganic and Medicinal Chemistry Letters

(2015)

25,

2931

(doi: 10.1016/j.bmcl.2015.05.047)

Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information

I Cortes-Ciriano, G Bouvier, M Nilges, L Maragliano, TE Malliavin

– Journal of Chemical Theory and Computation

(2015)

11,

3446

(doi: 10.1021/acs.jctc.5b00153)

Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction

I Cortés-Ciriano, A Bender, T Malliavin

– Molecular Informatics

(2015)

34,

357

(doi: 10.1002/minf.201400165)

A multi-label approach to target prediction taking ligand promiscuity into account.

AM Afzal, HY Mussa, RE Turner, A Bender, RC Glen

– J Cheminform

(2015)

(doi: 10.1186/s13321-015-0071-9)

Synthesis and characterization of novel oxazines and demonstration that they specifically target cyclooxygenase 2

V Srinivas, CD Mohan, CP Baburajeev, S Rangappa, S Jagadish, JE Fuchs, AY Sukhorukov, Chandra, DJ Mason, KS Sharath Kumar, M Madegowda, A Bender, Basappa, KS Rangappa

– Bioorganic and Medicinal Chemistry Letters

(2015)

25,

2931

(doi: 10.1016/j.bmcl.2015.05.047)