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Publications by Dr Andreas Bender

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)
(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)
(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
(2016)
19,
bbw105
(DOI: 10.1093/bib/bbw105)
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)
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)
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T kogej, O Engkvist, A Bender
– Journal of Chemical Information and Modeling
(2017)
60,
3902
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T Kogej, O Engkvist, A Bender
– J Chem Inf Model
(2017)
57,
2741
(DOI: 10.1021/acs.jcim.7b00295)
Towards the mode of action of Strobilanthes crispus through integrated computational and experimental analyses
KK Wong, LH Mervin, A Mazzolari, A Bender, NS Yaacob
– Journal of Plant Biochemistry and Biotechnology
(2017)
26,
451
(DOI: 10.1007/s13562-017-0407-9)
Orthologue chemical space and its influence on target prediction
LH Mervin, KC Bulusu, L Kalash, AM Afzal, F Svensson, MA Firth, I Barrett, O Engkvist, A Bender
– Bioinformatics (Oxford, England)
(2017)
34,
72
(DOI: 10.1093/bioinformatics/btx525)
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes.
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
– Cell Syst
(2017)
5,
152
(DOI: 10.1016/j.cels.2017.07.007)
Rational design and evaluation of multi-target ligands at A1R, A2AR and PDE10A with therapeutic potential for neurodegenerative diseases
L Kalash, I Winfield, S Carvalho, G Ladds, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
254,
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors
F Svensson, A Bender, D Bailey
– J Med Chem
(2017)
61,
1415
(DOI: 10.1021/acs.jmedchem.7b00404)
Prediction of synergistic drug combinations
ZB Weinstein, A Bender, M Cokol
– Current Opinion in Systems Biology
(2017)
4,
24
(DOI: 10.1016/j.coisb.2017.05.005)
Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
– Int J Pharm
(2017)
530,
165
(DOI: 10.1016/j.ijpharm.2017.07.059)
Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat.
G Drakakis, KA Wafford, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– ACS Chem Biol
(2017)
12,
1593
(DOI: 10.1021/acschembio.7b00209)
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Afzal, U Norinder, A Bender
– Journal of Cheminformatics
(2018)
10,
7
(DOI: 10.1186/s13321-018-0260-4)

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