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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 261 - 280 of 575 publications
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)
Towards the mode of action of Strobilanthes crispus through integrated computational and experimental analyses
KK Wong, LH Mervin, A Mazzolari, A Bender, NS Yaacob
– Journal of Plant Biochemistry and Biotechnology
(2017)
26,
451
(doi: 10.1007/s13562-017-0407-9)
Orthologue chemical space and its influence on target prediction.
LH Mervin
– Bioinformatics (Oxford, England)
(2017)
34,
72
(doi: 10.1093/bioinformatics/btx525)
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes.
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
– Cell systems
(2017)
5,
152
(doi: 10.1016/j.cels.2017.07.007)
Jaqpot Quattro: A novel computational web platform for modelling and analysis in nanoinformatics.
C Chomenidis, G Drakakis, G Tsiliki, E Anagnostopoulou, A Valsamis, P Doganis, P Sopasakis, H Sarimveis
– Journal of chemical information and modeling
(2017)
57,
2161
(doi: 10.1021/acs.jcim.7b00223)
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors.
F Svensson, A Bender, D Bailey
– J Med Chem
(2017)
61,
1415
(doi: 10.1021/acs.jmedchem.7b00404)
Prediction of synergistic drug combinations
ZB Weinstein, A Bender, M Cokol
– Current Opinion in Systems Biology
(2017)
4,
24
(doi: 10.1016/j.coisb.2017.05.005)
In silico prediction of pesticide aquatic toxicity with chemical category approaches
F Li, D Fan, H Wang, H Yang, W Li, Y Tang, G Liu
– Toxicology research
(2017)
6,
831
(doi: 10.1039/c7tx00144d)
Towards understanding polyol additive effects on the pH shift-induced aggregation of a monoclonal antibody using high throughput screening and quantitative structure-activity modeling.
O-O Oyetayo, O Méndez-Lucio, A Bender, H Kiefer
– International Journal of Pharmaceutics
(2017)
530,
165
(doi: 10.1016/j.ijpharm.2017.07.059)
Genomic footprints of activated telomere maintenance mechanisms in cancer
L Sieverling, C Hong, S Koser, P Ginsbach, K Kleinheinz, B Hutter, D Braun, I Cortés-Ciriano, R Xi, R Kabbe, P Park, R Eils, M Schlesner, K Rippe, DTW Jones, B Brors, L Feuerbach, on behalf of the PCAWG Structural Variation Working Group, PCAWG SNV Calling Working Group, PCAWG Drivers and Functional Interpretation Group, PCAWG Evolution and Heterogeneity Working Group, PCAWG Technical Working Group, and the ICGC/TCGA Pan-Cancer Analysis of Whole Genomes Network
(2017)
157560
(doi: 10.1101/157560)
Polypharmacological in Silico Bioactivity Profiling and Experimental Validation Uncovers Sedative-Hypnotic Effects of Approved and Experimental Drugs in Rat
G Drakakis, KA Wafford, SC Brewerton, MJ Bodkin, DA Evans, A Bender
– ACS Chem Biol
(2017)
12,
1593
(doi: 10.1021/acschembio.7b00209)
A molecular portrait of microsatellite instability across multiple cancers.
I Cortes-Ciriano, S Lee, W-Y Park, T-M Kim, PJ Park
– Nature communications
(2017)
8,
15180
(doi: 10.1038/ncomms15180)
Drug Repurposing Review
D Cavalla, E Oerton, A Bender
(2017)
1-8,
11
(doi: 10.1016/b978-0-12-409547-2.12283-8)
Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark.
H Yang, J Li, Z Wu, W Li, G Liu, Y Tang
– Chem Res Toxicol
(2017)
30,
1355
(doi: 10.1021/acs.chemrestox.7b00083)
Discovery and optimization of 3-(4-aryl/heteroarylsulfonyl)piperazin-1-yl)-6-(piperidin-1-yl)pyridazines as novel, CNS penetrant pan-muscarinic antagonists.
AM Bender, RL Weiner, VB Luscombe, S Ajmera, HP Cho, S Chang, X Zhan, AL Rodriguez, CM Niswender, DW Engers, TM Bridges, PJ Conn, CW Lindsley
– Bioorg Med Chem Lett
(2017)
27,
3576
(doi: 10.1016/j.bmcl.2017.05.042)
Prediction of Antibiotic Interactions Using Descriptors Derived from Molecular Structure.
DJ Mason, I Stott, S Ashenden, ZB Weinstein, I Karakoc, S Meral, N Kuru, A Bender, M Cokol
– Journal of Medicinal Chemistry
(2017)
60,
3902
(doi: 10.1021/acs.jmedchem.7b00204)
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
(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
– Chemical research in toxicology
(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)

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