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Department of Chemistry

 
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
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
Special Issue: Cheminformatics in Drug Discovery.
A Bender, N Brown
– ChemMedChem
(2018)
13,
467
eMolTox: prediction of molecular toxicity with confidence.
C Ji, F Svensson, A Zoufir, A Bender
– Bioinformatics (Oxford, England)
(2018)
34,
2508
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
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
Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures
DJ Mason, RT Eastman, RPI Lewis, IP Stott, R Guha, A Bender
– Front Pharmacol
(2018)
9,
1096
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
Erratum to “Discovery of a non-toxic [1,2,4]triazolo[1,5-a]pyrimidin-7-one (WS-10) that modulates ABCB1-mediated multidrug resistance (MDR)” [Bioorg. Med. Chem. 26/18 (2018) 5006–5017]
L Chang, M Xiao, L Yang, S Wang, SQ Wang, A Bender, A Hu, ZS Chen, B Yu, HM Liu
– Bioorganic and Medicinal Chemistry
(2018)
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
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
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
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
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
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)
(2018)
34,
72
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes.
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
– Cell Syst
(2017)
5,
152
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,