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Department of Chemistry

 
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 Systems
(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,
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors.
F Svensson, A Bender, D Bailey
– J Med Chem
(2018)
61,
1415
Prediction of synergistic drug combinations
ZB Weinstein, A Bender, M Cokol
– Current Opinion in Systems Biology
(2017)
4,
24
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
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 chemical biology
(2017)
12,
1593
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
– Journal of medicinal chemistry
(2017)
60,
3902
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)
8,
1037
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
– Bioorganic & Medicinal Chemistry Letters
(2017)
27,
3576
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
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 Neurol
(2017)
17,
58
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
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction
F Svensson, U Norinder, A Bender
– Journal of chemical information and modeling
(2017)
57,
439
A fragment profiling approach to inhibitors of the orphan $\textit{M. tuberculosis}$ P450 CYP144A1
ME Kavanagh, J Chenge, A Zoufir, KJ McLean, AG Coyne, A Bender, AW Munro, C Abell
– Biochemistry
(2017)
56,
1559
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 Syst Biol Appl
(2017)
3,
2
$\textit{In silico}$ 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,
70
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
F Svensson, U Norinder, A Bender
– Toxicol Res (Camb)
(2017)
6,
73
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)
1,
1412