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Department of Chemistry

 
Extending in Silico Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Frontiers in pharmacology
(2018)
9,
613
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
– Aquat Toxicol
(2018)
201,
11
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
– J Vis Exp
(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
(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
– Brief Bioinform
(2018)
19,
277
Maximizing gain in high-throughput screening using conformal prediction.
F Svensson, AM Afzal, U Norinder, A Bender
– Journal of cheminformatics
(2018)
10,
7
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
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
– Mol Omics
(2018)
14,
218
Discovery of a Non-toxic [1,2,4] Triazolo[1,5-A] Pyrimidin-7-One (WS-10) that Modulates ABCB1-Mediated Multidrug Resistance (MDR) (vol 26, pg 5006, 2018)
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)
26,
5973
Using Machine Learning to Predict Synergistic Antimalarial Compound Combinations With Novel Structures
DJ Mason, RT Eastman, RPI Lewis, IP Stott, R Guha, A Bender
– Frontiers in pharmacology
(2018)
9,
1096
Computer-aided design of multi-target ligands at A
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