Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 281 - 300 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark
H Yang, J Li, Z Wu, W Li, G Liu, Y Tang
Chem Res Toxicol
(2017)
30
(doi: 10.1021/acs.chemrestox.7b00083)
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
(doi: 10.1016/j.bmcl.2017.05.042)
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
(doi: 10.1021/acs.jmedchem.7b00204)
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 (New York, N.Y.)
(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
Chem Res Toxicol
(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 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
(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 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 Pharmacol Sin
(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 Comput Biol
(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, D Murrell, B Chetrit, A Bender, T Malliavin, P 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)
$\textit{In silico}$ 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
Toxicology research
(2017)
6
(doi: 10.1039/c6tx00252h)
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)
Yusuf Hamied Department of Chemistry
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