Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 261 - 280 of 574 publications
Author(s)
Publication title
Journal Name
Publication year
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
(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
(doi: 10.1007/s13562-017-0407-9)
Orthologue chemical space and its influence on target prediction
LH Mervin
Bioinformatics
(2017)
34
(doi: 10.1093/bioinformatics/btx525)
Fast, Quantitative and Variant Enabled Mapping of Peptides to Genomes
CN Schlaffner, GJ Pirklbauer, A Bender, JS Choudhary
Cell Syst
(2017)
5
(doi: 10.1016/j.cels.2017.07.007)
Jaqpot Quattro: A Novel Computational Web Platform for Modeling 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
(doi: 10.1021/acs.jcim.7b00223)
Fragment-Based Drug Discovery of Phosphodiesterase Inhibitors
F Svensson, A Bender, D Bailey
Journal of medicinal chemistry
(2017)
61
(doi: 10.1021/acs.jmedchem.7b00404)
Prediction of synergistic drug combinations
ZB Weinstein, A Bender, M Cokol
Current Opinion in Systems Biology
(2017)
4
(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
(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
(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)
(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
(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
Nat Commun
(2017)
8
(doi: 10.1038/ncomms15180)
Drug Repurposing Review
D Cavalla, E Oerton, A Bender
(2017)
1-8
(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
Chemical Research in Toxicology
(2017)
30
(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
Bioorganic & medicinal chemistry letters
(2017)
27
(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
(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 (New York, N.Y.)
(2017)
356
(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
(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
Identification of Novel Class of TriazoloThiadiazoles as Potent Inhibitors of Human Heparanase and their Anticancer Activity
CP Baburajeev, CD Mohan, S Rangappa, DJ Mason, JE Fuchs, A Bender, U Barash, I Vlodavsky, Basappa, KS Rangappa
BMC Cancer
(2017)
17
(doi: 10.1186/s12885-017-3214-8)
Yusuf Hamied Department of Chemistry
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