Publications | Page 3 | Department of Chemistry

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

(2018)

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)

(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,

(DOI: 10.1186/s13321-018-0260-4)

Prediction of Antibiotic Interactions Using Descriptors Derived from Molecular Structure.

DJ Mason, I Stott, S Ashenden, ZB Weinstein, I Karakoc, S Meral, N Kuru, A Bender, M Cokol

– J Med Chem

(2017)

60,

3902

(DOI: 10.1021/acs.jmedchem.7b00204)

3D proteochemometrics: using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteases

V Subramanian, QU Ain, H Henno, L-O Pietilä, JE Fuchs, P Prusis, A Bender, G Wohlfahrt

– Medchemcomm

(2017)

1037

(DOI: 10.1039/c6md00701e)

Discovery and optimization of 3-(4-aryl/heteroarylsulfonyl)piperazin-1-yl)-6-(piperidin-1-yl)pyridazines as novel, CNS penetrant pan-muscarinic antagonists.

AM Bender, RL Weiner, VB Luscombe, S Ajmera, HP Cho, S Chang, X Zhan, AL Rodriguez, CM Niswender, DW Engers, TM Bridges, PJ Conn, CW Lindsley

– Bioorg Med Chem Lett

(2017)

27,

3576

(DOI: 10.1016/j.bmcl.2017.05.042)

Identification of Novel Class of Triazolo-Thiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity.

CP Baburajeev, CD Mohan, S Rangappa, DJ Mason, JE Fuchs, A Bender, U Barash, I Vlodavsky, Basappa, KS Rangappa

– BMC cancer

(2017)

17,

235

(DOI: 10.1186/s12885-017-3214-8)

Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies

E Oerton, A Bender

– BMC Neurology

(2017)

17,

(DOI: 10.1186/s12883-017-0838-x)

Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis.

X Fu, LH Mervin, X Li, H Yu, J Li, SZ Mohamad Zobir, A Zoufir, Y Zhou, Y Song, Z Wang, A Bender

– J Chem Inf Model

(2017)

57,

468

(DOI: 10.1021/acs.jcim.6b00725)

Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction

F Svensson, U Norinder, A Bender

– J Chem Inf Model

(2017)

57,

439

(DOI: 10.1021/acs.jcim.6b00532)

Fragment Profiling Approach to Inhibitors of the Orphan M. tuberculosis P450 CYP144A1

ME Kavanagh, J Chenge, A Zoufir, KJ McLean, AG Coyne, A Bender, AW Munro, C Abell

– Biochemistry

(2017)

56,

1559

(DOI: 10.1021/acs.biochem.6b00954)

Neighbours of cancer-related proteins have key influence on pathogenesis and could increase the drug target space for anticancer therapies

D Módos, KC Bulusu, D Fazekas, J Kubisch, J Brooks, I Marczell, PM Szabó, T Vellai, P Csermely, K Lenti, A Bender, T Korcsmáros

– npj Systems Biology and Applications

(2017)

(DOI: 10.1038/s41540-017-0003-6)

Modelling compound cytotoxicity using conformal prediction and PubChem HTS data

F Svensson, U Norinder, A Bender

– Toxicology Research

(2017)

(DOI: 10.1039/c6tx00252h)

In silico target prediction for elucidating the mode of action of herbicides including prospective validation

RK Chiddarwar, SG Rohrer, A Wolf, S Tresch, S Wollenhaupt, A Bender

– J Mol Graph Model

(2017)

71,

(DOI: 10.1016/j.jmgm.2016.10.021)

Novel Adamantanyl-Based Thiadiazolyl Pyrazoles Targeting EGFR in Triple-Negative Breast Cancer

A Sebastian, V Pandey, CD Mohan, YT Chia, S Rangappa, J Mathai, CP Baburajeev, S Paricharak, LH Mervin, KC Bulusu, JE Fuchs, A Bender, S Yamada, Basappa, PE Lobie, KS Rangappa

– ACS omega

(2016)

1412

(DOI: 10.1021/acsomega.6b00251)