Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 281 - 300 of 558 publications
Author(s)
Publication title
Journal Name
Publication year
In silico prediction of chemical subcellular localization via multi-classification methods
H Yang, X Li, Y Cai, Q Wang, W Li, G Liu, Y Tang
RSC Medicinal Chemistry
(2017)
8
(doi: 10.1039/c7md00074j)
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
(doi: 10.1186/s12883-017-0838-x)
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
RSC Medicinal Chemistry
(2017)
8
(doi: 10.1039/c6md00701e)
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
Journal of chemical information and modeling
(2017)
57
(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
(doi: 10.1021/acs.jcim.6b00532)
Insights into the molecular mechanisms of Polygonum multiflorum Thunb-induced liver injury: a computational systems toxicology approach
Y-Y Wang, J Li, Z-R Wu, B Zhang, H-B Yang, Q Wang, Y-C Cai, G-X Liu, W-H Li, Y Tang
Acta Pharmacologica Sinica
(2017)
38
(doi: 10.1038/aps.2016.147)
A fragment profiling approach to inhibitors of the orphan $\textit{M. tuberculosis}$ P450 CYP144A1
MADELINE Kavanagh, J Chenge, AZEDINE Zoufir, K McLean, AG Coyne, ANDREAS Bender, A Munro, C Abell
Biochemistry
(2017)
56
(doi: 10.1021/acs.biochem.6b00954)
Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel
I Cortés-Ciriano, DS Murrell, B Chetrit, A Bender, T Malliavin, PJ Ballester
(2017)
(doi: 10.1101/105478)
A Comparative Analysis of Drug-Induced Hepatotoxicity in Clinically Relevant Situations.
C Thiel, H Cordes, L Fabbri, HE Aschmann, V Baier, I Smit, F Atkinson, LM Blank, L Kuepfer
PLoS Comput Biol
(2017)
13
(doi: 10.1371/journal.pcbi.1005280)
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)
3
(doi: 10.1038/s41540-017-0003-6)
Modeling polypharmacological profiles by affinity fingerprinting
A Peragovics, Z Simon, A Malnasi-Csizmadia, A Bender
Current pharmaceutical design
(2017)
22
(doi: 10.2174/1381612822666160831104718)
Current trends in drug sensitivity prediction
I Cortes-Ciriano, LH Mervin, A Bender
Curr Pharm Des
(2017)
22
(doi: 10.2174/1381612822666161026154430)
Jaqpot Quattro: A Novel Computational Web Platform for Modeling and Analysis in Nanoinformatics
C Chomenidis, G Drakakis, G Tsiliki, E Anagnostopoulou, A Valsamis, P Doganis, P Sopasakis, H Sarlinveis
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2017)
57
(doi: 10.1021/acs.jcim.7b00223)
$\textit{In silico}$ 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
Journal of molecular graphics & modelling
(2017)
71
(doi: 10.1016/j.jmgm.2016.10.021)
In silico prediction of serious eye irritation or corrosion potential of chemicals
Q Wang, X Li, H Yang, Y Cai, Y Wang, Z Wang, W Li, Y Tang, G Liu
Rsc Advances
(2017)
7
(doi: 10.1039/c6ra25267b)
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
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
F Svensson, U Norinder, A Bender
Toxicology Research
(2017)
6
(doi: 10.1039/c6tx00252h)
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
(doi: 10.1021/acsomega.6b00251)
CompArAtiVe stUdy oF hyGiene hABits in three diFFerent GroUps in hUnGAry
C Földvári-nagy, K Földvári-nagy, D Módos, K lenti
New Medicine
(2016)
20
(doi: 10.5604/14270994.1228169)
Anti-mesothelioma mechanism of action studies of a complex Cynara scolymus fraction using in silico target prediction and gene expression profiling.
N Sharma, C Pulito, G Klambauer, L Mattoli, S Strano, G Blandino, J Lucci, A Bender
Planta Med
(2016)
81
(doi: 10.1055/s-0036-1596242)
Yusuf Hamied Department of Chemistry
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Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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