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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 261 - 280 of 559 publications
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,
eaal1641
(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,
1209
(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,
(link to publication)
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)
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,
1225
(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,
58
(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,
1037
(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
– 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
– Journal of Chemical Information and Modeling
(2017)
57,
439
(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,
719
(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,
1559
(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,
e1005280
(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)
105478
(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,
2
(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 & modelling
(2017)
71,
70
(doi: 10.1016/j.jmgm.2016.10.021)
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,
2161
(doi: 10.1021/acs.jcim.7b00223)
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,
6697
(doi: 10.1039/c6ra25267b)
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data.
F Svensson, U Norinder, A Bender
– Toxicol Res (Camb)
(2017)
6,
73
(doi: 10.1039/c6tx00252h)
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,
(link to publication)
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
(doi: 10.1021/acsomega.6b00251)

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