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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 241 - 260 of 574 publications
Common structural and pharmacophoric features of mPGES-1 and LTC4S
NS Devi, P Paragi-Vedanthi, A Bender, M Doble
– Future medicinal chemistry
(2018)
10,
259
(doi: 10.4155/fmc-2017-0123)
Developments in toxicogenomics: understanding and predicting compound-induced toxicity from gene expression data
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
– Molecular omics
(2018)
14,
218
(doi: 10.1039/c8mo00042e)
Understanding the effect of arsenic treatment on breast cancer cell lines using gene expression analysis
LL Pruteanu, C Braicu, D Modos, A Jurj, L Raduly, R Cojocneanu-Petric, A Moldovan, A Bender, I Berindan-Neagoe
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Artificial intelligence for predicting molecular electrostatic potentials (ESPs): A step towards developing ESP-guided knowledge-based scoring functions
M Verdonk, R Lewis, A Bender, P Rathi
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
In silico estimation of chemical aquatic toxicity on crustaceans using chemical category methods
Q Cao, L Liu, H Yang, Y Cai, W Li, G Liu, PW Lee, Y Tang
– Environ Sci Process Impacts
(2018)
20,
1234
(doi: 10.1039/c8em00220g)
Gearing transcriptomics towards high-throughput screening: Compound shortlisting from gene expression using in silico information
N Aniceto, A Bender, F Nigsch
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Understanding drug and compound combinations and modelling synergy - Methods and applications
A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Binding mode ensembles determine ligand efficacy at a GPCR
M Bermudez, A Bender, G Wolber
– NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2018)
391,
S6
(link to publication)
Determining associations between transcriptomics and toxicity using co-expression network methods
B Alexander-Dann, T James, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Analysing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment
S Ashenden, T Kogej, O Engkvist, E Rivers, A Madin, K Goldberg, I Storer, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Information-derived adverse outcome pathways with a case study on structural cardiotoxicity
A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP
L Kalash, I Winfield, D Safitri, M Bermudez, R Glen, G Ladds, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Computational selectivity modelling for bromodomains: Insights into selectivity and discovery of new small-molecule hits
K Giblin, S Hughes, H Boyd, P Hansson, R Sheppard, T Hayhow, A Bender
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256,
(link to publication)
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender
– Journal of cheminformatics
(2017)
9,
67
(doi: 10.1186/s13321-017-0249-4)
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening
Y Kong, A Bender, A Yan
– Journal of chemical information and modeling
(2017)
58,
36
(doi: 10.1021/acs.jcim.7b00300)
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning
K Preuer, RPI Lewis, S Hochreiter, A Bender, KC Bulusu, G Klambauer
– Bioinformatics (Oxford, England)
(2017)
34,
1538
(doi: 10.1093/bioinformatics/btx806)
In silico prediction of chemical genotoxicity using machine learning methods and structural alerts.
D Fan, H Yang, F Li, L Sun, P Di, W Li, Y Tang, G Liu
– Toxicol Res (Camb)
(2017)
7,
211
(doi: 10.1039/c7tx00259a)
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T kogej, O Engkvist, A Bender
– Journal of Chemical Information and Modeling
(2017)
60,
3902
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
SK Ashenden, T Kogej, O Engkvist, A Bender
– Journal of chemical information and modeling
(2017)
57,
2741
(doi: 10.1021/acs.jcim.7b00295)
In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models.
L Sun, H Yang, J Li, T Wang, W Li, G Liu, Y Tang
– ChemMedChem
(2017)
13,
572
(doi: 10.1002/cmdc.201700582)

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