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Department of Chemistry

 

Publications by Dr Andreas Bender

Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender
– J Chem Inf Model
(2018)
58,
1870
(DOI: 10.1021/acs.jcim.8b00400)
Discovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative Screening.
I Cortés-Ciriano, NC Firth, A Bender, O Watson
– J Chem Inf Model
(2018)
58,
2000
(DOI: 10.1021/acs.jcim.8b00376)
Understanding and predicting disease relationships through similarity fusion.
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics (Oxford, England)
(2018)
(DOI: 10.1093/bioinformatics/bty754)
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.
L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender
– Eur J Med Chem
(2018)
157,
1264
(DOI: 10.1016/j.ejmech.2018.08.049)
Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR)
L Chang, M Xiao, L Yang, S Wang, S-Q Wang, A Bender, A Hu, Z-S Chen, B Yu, H-M Liu
– Bioorganic & medicinal chemistry
(2018)
(DOI: 10.1016/j.bmc.2018.08.021)
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data.
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
– Molecular Omics
(2018)
14,
218
(DOI: 10.1039/c8mo00042e)
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Front Pharmacol
(2018)
9,
613
(DOI: 10.3389/fphar.2018.00613)
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
M Gottardi, JD Tyzack, A Bender, N Cedergreen
– Aquatic toxicology (Amsterdam, Netherlands)
(2018)
201,
11
(DOI: 10.1016/j.aquatox.2018.05.017)
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes
CN Schlaffner, GJ Pirklbauer, A Bender, JAJ Steen, JS Choudhary
– Journal of Visualized Experiments
(2018)
2018,
ARTN e57633
(DOI: 10.3791/57633)
Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty.
F Svensson, N Aniceto, U Norinder, I Cortes-Ciriano, O Spjuth, L Carlsson, A Bender
– J Chem Inf Model
(2018)
58,
1132
(DOI: 10.1021/acs.jcim.8b00054)
A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.
Y KalantarMotamedi, RT Eastman, R Guha, A Bender
– Malaria Journal
(2018)
17,
160
(DOI: 10.1186/s12936-018-2294-5)
Special Issue: Cheminformatics in Drug Discovery.
A Bender, N Brown
– ChemMedChem
(2018)
13,
467
(DOI: 10.1002/cmdc.201800123)
eMolTox: prediction of molecular toxicity with confidence.
C Ji, F Svensson, A Zoufir, A Bender
– Bioinformatics (Oxford, England)
(2018)
34,
2508
(DOI: 10.1093/bioinformatics/bty135)
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.
S Paricharak, O Méndez-Lucio, A Chavan Ravindranath, A Bender, AP IJzerman, GJP van Westen
– Briefings in bioinformatics
(2018)
19,
bbw105
(DOI: 10.1093/bib/bbw105)
Binding mode ensembles determine ligand efficacy at a GPCR
M Bermudez, A Bender, G Wolber
– NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2018)
391,
S6
Common structural and pharmacophoric features of mPGES-1 and LTC4S.
NS Devi, P Paragi-Vedanthi, A Bender, M Doble
– Future Med Chem
(2018)
10,
259
(DOI: 10.4155/fmc-2017-0123)
Synthesis of Structurally Diverse N-Substituted Quaternary-Carbon-Containing Small Molecules from α,α-Disubstituted Propargyl Amino Esters.
N Mateu, SL Kidd, L Kalash, HF Sore, A Madin, A Bender, DR Spring
– Chemistry
(2018)
24,
13681
(DOI: 10.1002/chem.201803143)
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases.
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender
– Journal of Cheminformatics
(2017)
9,
67
(DOI: 10.1186/s13321-017-0249-4)
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening.
Y Kong, A Bender, A Yan
– J Chem Inf Model
(2018)
58,
36
(DOI: 10.1021/acs.jcim.7b00300)
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning.
K Preuer, RPI Lewis, S Hochreiter, A Bender, KC Bulusu, G Klambauer
– Bioinformatics (Oxford, England)
(2018)
34,
1538
(DOI: 10.1093/bioinformatics/btx806)

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