Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 281 - 300 of 560 publications
Author(s)
Publication title
Journal Name
Publication year
Intersection of diverse neuronal genomes and neuropsychiatric disease: The Brain Somatic Mosaicism Network.
MJ McConnell, JV Moran, A Abyzov, S Akbarian, T Bae, I Cortes-Ciriano, JA Erwin, L Fasching, DA Flasch, D Freed, J Ganz, AE Jaffe, KY Kwan, M Kwon, MA Lodato, RE Mills, ACM Paquola, RE Rodin, C Rosenbluh, N Sestan, MA Sherman, JH Shin, S Song, RE Straub, J Thorpe, DR Weinberger, AE Urban, B Zhou, FH Gage, T Lehner, G Senthil, CA Walsh, A Chess, E Courchesne, JG Gleeson, JM Kidd, PJ Park, J Pevsner, FM Vaccarino, Brain Somatic Mosaicism Network
Science
(2017)
356
(doi: 10.1126/science.aal1641)
In Silico Prediction of Chemicals Binding to Aromatase with Machine Learning Methods.
H Du, Y Cai, H Yang, H Zhang, Y Xue, G Liu, Y Tang, W Li
Chemical research in toxicology
(2017)
30
(doi: 10.1021/acs.chemrestox.7b00037)
Combining quantum and QSAR methods for prediction of acid dissociation constants
L Hosseini-Gerami, R Leth, P Hunt, M Segall
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
253
Identification of Novel Class of TriazoloThiadiazoles 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
(doi: 10.1186/s12885-017-3214-8)
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
Medchemcomm
(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 neurology
(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
Medchemcomm
(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
Journal of Chemical Information and Modeling
(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)
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 computational biology
(2017)
13
(doi: 10.1371/journal.pcbi.1005280)
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)
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)
Current Trends in Drug Sensitivity Prediction.
I Cortes-Ciriano, LH Mervin, A Bender
Current pharmaceutical design
(2017)
22
(doi: 10.2174/1381612822666161026154430)
Modeling Polypharmacological Profiles by Affinity Fingerprinting.
A Peragovics, Z Simon, A Malnasi-Csizmadia, A Bender
Curr Pharm Des
(2017)
22
(doi: 10.2174/1381612822666160831104718)
$\textit{In silico}$ 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 and Modelling
(2017)
71
(doi: 10.1016/j.jmgm.2016.10.021)
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data
F Svensson, U Norinder, A Bender
Toxicol Res (Camb)
(2017)
6
(doi: 10.1039/c6tx00252h)
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)
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)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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