Publications

Tips on using this search form

All search terms are case-insensitive
If you specify more than one search option (e.g. you search for both "Authors" and "Paper title") then the publications returned will be those that match all of your search terms
To reset the search form, click here

Currently displaying 341 - 360 of 556 publications

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)

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)

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

J Cheminform

(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)

103

223

(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)

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)

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

Journal of Chemical Information and Modeling

(2015)

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)

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)

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)

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

Journal of cheminformatics

(2015)

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

Targets of drugs are generally, and targets of drugs having side effects are specifically good spreaders of human interactome perturbations.

ÁR Perez-Lopez, KZ Szalay, D Türei, D Módos, K Lenti, T Korcsmáros, P Csermely

Scientific reports

(2015)

10182

(doi: 10.1038/srep10182)

Using transcriptomics to guide lead optimization in drug discovery projects: Lessons learned from the QSTAR project

B Verbist, G Klambauer, L Vervoort, W Talloen, Z Shkedy, O Thas, A Bender, HWH Göhlmann, S Hochreiter

Drug Discovery Today

(2015)

505

(doi: 10.1016/j.drudis.2014.12.014)

Comparing global and local likelihood score thresholds in multiclass laplacian-modified Naive Bayes protein target prediction.

G Drakakis, A Koutsoukas, SC Brewerton, MJ Bodkin, DA Evans, A Bender

Combinatorial Chemistry & High Throughput Screening

(2015)

323

(doi: 10.2174/1386207318666150305145012)

Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules

S Paricharak, I Cortés-Ciriano, AP IJzerman, TE Malliavin, A Bender

Journal of cheminformatics

(2015)

(doi: 10.1186/s13321-015-0063-9)

Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis

E Harigua-Souiai, I Cortes-Ciriano, N Desdouits, TE Malliavin, I Guizani, M Nilges, A Blondel, G Bouvier

BMC Bioinformatics

(2015)

(doi: 10.1186/s12859-015-0518-z)

Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge.

JE Fuchs, A Bender, RC Glen

Molecular informatics

(2015)

626

(doi: 10.1002/minf.201400166)

Applications of proteochemometrics - from species extrapolation to cell line sensitivity modelling

I Cortes-Ciriano, GJ van Westen, DS Murrell, EB Lenselink, A Bender, TE Malliavin

BMC bioinformatics

(2015)

(doi: 10.1186/1471-2105-16-s3-a4)

Microwave-assisted synthesis, characterization and cytotoxic studies of novel estrogen receptor α ligands towards human breast cancer cells.

H Bharathkumar, CD Mohan, H Ananda, JE Fuchs, F Li, S Rangappa, M Surender, KC Bulusu, KS Girish, G Sethi, A Bender, Basappa, KS Rangappa

Bioorg Med Chem Lett

(2015)

1804

(doi: 10.1016/j.bmcl.2015.01.030)

Publications

Tips on using this search form

About the Department

Departmental Services

Bender Group

Study at Cambridge

About the University

Research at Cambridge

Publications

Publications

Pagination

About the Department

Departmental Services

Bender Group

Study at Cambridge

About the University

Research at Cambridge