Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 421 - 440 of 556 publications
Author(s)
Publication title
Journal Name
Publication year
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 Syst Biol
(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)
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)
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)
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
(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)
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
J Med Chem
(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)
Recognizing pitfalls in virtual screening: a critical review.
T Scior, A Bender, G Tresadern, JL Medina-Franco, K Martínez-Mayorga, T Langer, K Cuanalo-Contreras, DK Agrafiotis
J Chem Inf Model
(2012)
52
(doi: 10.1021/ci200528d)
Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms
J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, RC Glen
Journal of Chemical Information and Modeling
(2012)
52
(doi: 10.1021/ci200542m)
The challenges involved in modeling toxicity data in silico: A review
MP Gleeson, S Modi, A Bender, RL Marchese Robinson, J Kirchmair, M Promkatkaew, S Hannongbua, RC Glen
Current Pharmaceutical Design
(2012)
18
(doi: 10.2174/138161212799436359)
Diversity-Oriented Synthesis
WRJD Galloway, RJ Spandl, A Bender, GL Thomas, M Diaz-Gavilan, KMG O’Connell, DR Spring
(2012)
(doi: 10.1017/cbo9781139021500.007)
A-Ring Dihalogenation Increases the Cellular Activity of Combretastatin-Templated Tetrazoles
TM Beale, DM Allwood, A Bender, PJ Bond, JD Brenton, DS Charnock-Jones, SV Ley, RM Myers, JW Shearman, J Temple, J Unger, CA Watts, J Xian
ACS medicinal chemistry letters
(2012)
3
(doi: 10.1021/ml200149g)
Yusuf Hamied Department of Chemistry
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