Publications | Page 2 | Department of Chemistry

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,

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,

Understanding drug and compound combinations and modelling synergy - Methods and applications

A Bender

– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

(2018)

256,

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 in Silico Protein Target Prediction Models to Include Functional Effects.

LH Mervin, AM Afzal, L Brive, O Engkvist, A Bender

– Frontiers in pharmacology

(2018)

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

– Aquat Toxicol

(2018)

201,

(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,

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

– 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)

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,

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)

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)

1096

(DOI: 10.3389/fphar.2018.01096)

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

(DOI: 10.1016/j.bmc.2018.10.026)

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