Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 421 - 440 of 560 publications
Author(s)
Publication title
Journal Name
Publication year
Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model
G Drakakis, A Koutsoukas, SC Brewerton, DD Evans, A Bender
Journal of cheminformatics
(2013)
5
(doi: 10.1186/1758-2946-5-s1-p34)
Significantly Improved HIV Inhibitor Efficacy Prediction Employing Proteochemometric Models Generated From Antivirogram Data
GJP van Westen, A Hendriks, JK Wegner, AP Ijzerman, HWT van Vlijmen, A Bender
PLoS Computational Biology
(2013)
9
(doi: 10.1371/journal.pcbi.1002899)
Chemogenomics approaches to rationalizing the mode-of-action of traditional Chinese and Ayurvedic medicines.
F Mohd Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, RC Glen, A Bender
J Chem Inf Model
(2013)
53
(doi: 10.1021/ci3005513)
SignaLink 2 - a signaling pathway resource with multi-layered regulatory networks.
D Fazekas, M Koltai, D Türei, D Módos, M Pálfy, Z Dúl, L Zsákai, M Szalay-Bekő, K Lenti, IJ Farkas, T Vellai, P Csermely, T Korcsmáros
BMC systems biology
(2013)
7
(doi: 10.1186/1752-0509-7-7)
Theoretical and Experimental Investigation of Palladium(II)-Catalyzed Decarboxylative Addition of Arenecarboxylic Acid to Nitrile
F Svensson, RS Mane, J Sävmarker, M Larhed, C Sköld
Organometallics
(2013)
32
(doi: 10.1021/om3009525)
Efficient calculation of compound similarity based on maximum common subgraphs and its application to prediction of gene transcript levels.
RJPV Berlo, W Winterbach, MJLD Groot, A Bender, PJT Verheijen, MJT Reinders, DD Ridder
Int J Bioinform Res Appl
(2013)
9
(doi: 10.1504/ijbra.2013.054688)
Experimental validation of in silico target predictions on synergistic protein targets
I Cortes-Ciriano, A Koutsoukas, O Abian, RC Glen, A Velazquez-Campoy, A Bender
MedChemComm
(2013)
4
(doi: 10.1039/c2md20286g)
Linking Ayurveda and Western medicine by integrative analysis
FM Fauzi, A Koutsoukas, R Lowe, K Joshi, T-P Fan, RC Glen, A Bender
J Ayurveda Integr Med
(2013)
4
(doi: 10.4103/0975-9476.113882)
Using Multiobjective Optimization and Energy Minimization to Design an Isoform-Selective Ligand of the 14-3-3 Protein
H Sanchez-Faddeev, MTM Emmerich, FJ Verbeek, AH Henry, S Grimshaw, HP Spaink, HW van Vlijmen, A Bender
Lecture Notes in Computer Science Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics
(2012)
7610
(doi: 10.1007/978-3-642-34032-1_3)
PaDEL‐DDPredictor: Open‐source software for PD‐PK‐T prediction
Y He, CY Liew, N Sharma, SK Woo, YT Chau, CW Yap
Journal of computational chemistry
(2012)
34
(doi: 10.1002/jcc.23173)
Cheminformatics
JK Wegner, A Sterling, R Guha, A Bender, J-L Faulon, J Hastings, N O'Boyle, J Overington, H Van Vlijmen, E Willighagen
Communications of the ACM
(2012)
55
(doi: 10.1145/2366316.2366334)
Utilizing traditional Chinese for the discovery of efficacious new drugs
A Bender
Journal of Translational Medicine
(2012)
10
(doi: 10.1186/1479-5876-10-s2-a34)
A two-directional strategy for the diversity-oriented synthesis of macrocyclic scaffolds
KMG O'Connell, HSG Beckmann, L Laraia, HT Horsley, A Bender, AR Venkitaraman, DR Spring
Organic and Biomolecular Chemistry
(2012)
10
(doi: 10.1039/c2ob26272j)
Predicting genes involved in human cancer using network contextual information.
H Rahmani, H Blockeel, A Bender
J Integr Bioinform
(2012)
9
(doi: 10.2390/biecoll-jib-2012-210)
Exploring activity landscapes through molecular reference structures
D Marcus, HY Mussa, A Bender, RC Glen
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
244
Identifying novel adenosine receptor ligands by simultaneous proteochemometric modeling of rat and human bioactivity data.
GJP van Westen, OO van den Hoven, R van der Pijl, T Mulder-Krieger, H de Vries, JK Wegner, AP Ijzerman, HWT van Vlijmen, A Bender
Journal of Medicinal Chemistry
(2012)
55
(doi: 10.1021/jm3003069)
Consensus QSAR model for identifying novel H5N1 inhibitors.
N Sharma, CW Yap
Molecular diversity
(2012)
16
(doi: 10.1007/s11030-012-9384-z)
Multi-objective evolutionary design of adenosine receptor ligands
E van der Horst, P Marqués-Gallego, T Mulder-Krieger, J van Veldhoven, J Kruisselbrink, A Aleman, MTM Emmerich, J Brussee, A Bender, AP Ijzerman
Journal of chemical information and modeling
(2012)
52
(doi: 10.1021/ci2005115)
The NRF2-related interactome and regulome contain multifunctional proteins and fine-tuned autoregulatory loops
D Papp, K Lenti, D Módos, D Fazekas, Z Dúl, D Türei, L Földvári-Nagy, R Nussinov, P Csermely, T Korcsmáros
FEBS Lett
(2012)
586
(doi: 10.1016/j.febslet.2012.05.016)
A Prospective Cross-Screening Study on G-Protein-Coupled Receptors: Lessons Learned in Virtual Compound Library Design
MPA Sanders, L Roumen, E van der Horst, JR Lane, HF Vischer, J van Offenbeek, H de Vries, S Verhoeven, KY Chow, F Verkaar, MW Beukers, R McGuire, R Leurs, AP Ijzerman, J de Vlieg, IJP de Esch, GJR Zaman, JPG Klomp, A Bender, C de Graaf
Journal of medicinal chemistry
(2012)
55
(doi: 10.1021/jm300280e)
Yusuf Hamied Department of Chemistry
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