Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 301 - 320 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
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
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)
$\textit{In silico}$ 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)
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 Medica
(2016)
81
(doi: 10.1055/s-0036-1596242)
Identification of critical paralog groups with indispensable roles in the regulation of signaling flow
D Modos, J Brooks, D Fazekas, E Ari, T Vellai, P Csermely, T Korcsmaros, K Lenti
Scientific reports
(2016)
6
(doi: 10.1038/srep38588)
A novel applicability domain technique for mapping predictive reliability across the chemical space of a QSAR: reliability-density neighbourhood
N Aniceto, AA Freitas, A Bender, T Ghafourian
Journal of Cheminformatics
(2016)
8
(doi: 10.1186/s13321-016-0182-y)
Diversity selection, screening and quantitative structure-activity relationships of osmolyte-like additive effects on the thermal stability of a monoclonal antibody
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
Eur J Pharm Sci
(2016)
97
(doi: 10.1016/j.ejps.2016.11.016)
The Impact of Environmental and Endogenous Damage on Somatic Mutation Load in Human Skin Fibroblasts
N Saini, SA Roberts, LJ Klimczak, K Chan, SA Grimm, S Dai, DC Fargo, JC Boyer, WK Kaufmann, JA Taylor, E Lee, I Cortes-Ciriano, PJ Park, SH Schurman, EP Malc, PA Mieczkowski, DA Gordenin
PLoS genetics
(2016)
12
(doi: 10.1371/journal.pgen.1006385)
Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.
S Paricharak, O Méndez-Lucio, A Chavan Ravindranath, A Bender, AP IJzerman, GJP van Westen
Briefings in bioinformatics
(2016)
19
(doi: 10.1093/bib/bbw105)
Predicting Genes Involved in Human Cancer Using Network Contextual Information
H Rahmani, H Blockeel, A Bender
J Integr Bioinform
(2016)
9
(doi: 10.1515/jib-2012-210)
Simultaneous Prediction of four ATP-binding Cassette Transporters' Substrates Using Multi-label QSAR.
N Aniceto, AA Freitas, A Bender, T Ghafourian
Molecular informatics
(2016)
35
(doi: 10.1002/minf.201600036)
Analysis of Differential Efficacy and Affinity of GABAA(α1/α2) Selective Modulators
QU Ain, RM Owen, K Omoto, R Torella, KC Bulusu, DC Pryde, RC Glen, JE Fuchs, A Bender
Molecular Pharmaceutics
(2016)
13
(doi: 10.1021/acs.molpharmaceut.6b00813)
A molecular portrait of microsatellite instability across multiple cancers
I Cortes-Ciriano, S Lee, W-Y Park, T-M Kim, PJ Park
(2016)
(doi: 10.1101/079152)
Data-Driven Derivation of an "Informer Compound Set" for Improved Selection of Active Compounds in High-Throughput Screening
S Paricharak, AP IJzerman, JL Jenkins, A Bender, F Nigsch
Journal of chemical information and modeling
(2016)
56
(doi: 10.1021/acs.jcim.6b00244)
eNanoMapper - A database and ontology framework for design and safety assessment of nanomaterials
G Kilic, B Fadeel, L Farcal, H Sarimveis, P Doganis, G Drakakis, G Tsiliki, C Chomenidis, C Helma, M Rautenberg, D Gebele, N Jeliazkova, N Kochev, G Owen, J Chang, EL Willighagen, F Ehrhart, L Rieswijk, V Hongisto, P Nymark, P Kohonen, R Grafstrom, B Hardy
TOXICOLOGY LETTERS
(2016)
258
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection
LH Mervin, Q Cao, IP Barrett, MA Firth, D Murray, L McWilliams, M Haddrick, M Wigglesworth, O Engkvist, A Bender
ACS chemical biology
(2016)
11
(doi: 10.1021/acschembio.6b00538)
eNanoMapper - A database and ontology framework for design and safety assessment of nanomaterials
G Kilic, B Fadeel, L Farcal, H Sarimveis, P Doganis, G Drakakis, G Tsiliki, C Chomenidis, C Helma, M Rautenberg, D Gebele, N Jeliazkova, N Kochev, G Owen, J Chang, EL Willighagen, F Ehrhart, L Rieswijk, V Hongisto, P Nymark, P Kohonen, R Grafström, B Hardy
Toxicology Letters
(2016)
258
(doi: 10.1016/j.toxlet.2016.06.1481)
Yusuf Hamied Department of Chemistry
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CB2 1EW
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