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Yusuf Hamied Department of Chemistry

 

Publications by Professor Andreas Bender

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
(DOI: 10.3389/fphar.2018.01096)
Prospectively Validated Proteochemometric Models for the Prediction of Small-Molecule Binding to Bromodomain Proteins
KA Giblin, SJ Hughes, H Boyd, P Hansson, A Bender
– Journal of chemical information and modeling
(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
– Journal of Chemical Information and Modeling
(2018)
58,
2000
(DOI: 10.1021/acs.jcim.8b00376)
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 – A European Journal
(2018)
24,
13681
(DOI: 10.1002/chem.201803143)
Understanding and predicting disease relationships through similarity fusion.
E Oerton, I Roberts, PSH Lewis, T Guilliams, A Bender
– Bioinformatics
(2018)
35,
1213
(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
– European Journal of Medicinal Chemistry
(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)
26,
5006
(DOI: 10.1016/j.bmc.2018.08.021)
Extending <i>in Silico</i> Protein Target Prediction Models to Include Functional Effects.
LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender
– Frontiers in Pharmacology
(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
(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
– J Vis Exp
(2018)
2018,
57633
(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
– Journal of Chemical Information and Modeling
(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
– Malar J
(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
(2018)
34,
2508
(DOI: 10.1093/bioinformatics/bty135)
Common structural and pharmacophoric features of mPGES-1 and LTC4S.
NS Devi, P Paragi-Vedanthi, A Bender, M Doble
– Future Medicinal Chemistry
(2018)
10,
259
(DOI: 10.4155/fmc-2017-0123)
Understanding drug and compound combinations and modelling synergy - Methods and applications
A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Analysing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment
S Ashenden, T Kogej, O Engkvist, E Rivers, A Madin, K Goldberg, I Storer, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Information-derived adverse outcome pathways with a case study on structural cardiotoxicity
A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP
L Kalash, I Winfield, D Safitri, M Bermudez, R Glen, G Ladds, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
Binding mode ensembles determine ligand efficacy at a GPCR
M Bermudez, A Bender, G Wolber
– NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2018)
391,
S6

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