Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 241 - 260 of 562 publications
Author(s)
Publication title
Journal Name
Publication year
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design
D Merk, F Grisoni, L Friedrich, E Gelzinyte, G Schneider
MedChemComm
(2018)
9
(doi: 10.1039/c8md00134k)
Comprehensive analysis of chromothripsis in 2,658 human cancers using whole-genome sequencing
I Cortés-Ciriano, J-K Lee, R Xi, D Jain, YL Jung, L Yang, D Gordenin, LJ Klimczak, C-Z Zhang, DS Pellman, PJ Park, OBOTPSVW Group, TITP-CAOWG Network
(2018)
(doi: 10.1101/333617)
Can the inhibition of cytochrome P450 in aquatic invertebrates due to azole fungicides be estimated with in silico and in vitro models and extrapolated between species?
M Gottardi, JD Tyzack, A Bender, N Cedergreen
Aquat Toxicol
(2018)
201
(doi: 10.1016/j.aquatox.2018.05.017)
A Fast and Quantitative Method for Post-translational Modification and Variant Enabled Mapping of Peptides to Genomes.
CN Schlaffner, GJ Pirklbauer, A Bender, JAJ Steen, JS Choudhary
J Vis Exp
(2018)
2018
(doi: 10.3791/57633)
Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods
Y Cai, H Yang, W Li, G Liu, PW Lee, Y Tang
J Chem Inf Model
(2018)
58
(doi: 10.1021/acs.jcim.7b00656)
Conformal Regression for Quantitative Structure–Activity Relationship Modeling—Quantifying Prediction Uncertainty
F Svensson, N Aniceto, U Norinder, I Cortes-Ciriano, O Spjuth, L Carlsson, A Bender
Journal of chemical information and modeling
(2018)
58
(doi: 10.1021/acs.jcim.8b00054)
Corrigendum: In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts.
H Yang, L Sun, W Li, G Liu, Y Tang
Frontiers in chemistry
(2018)
6
(doi: 10.3389/fchem.2018.00129)
A systematic and prospectively validated approach for identifying synergistic drug combinations against malaria.
Y KalantarMotamedi, RT Eastman, R Guha, A Bender
Malar J
(2018)
17
(doi: 10.1186/s12936-018-2294-5)
Comprehensive Characterization of Cancer Driver Genes and Mutations
MH Bailey, C Tokheim, E Porta-Pardo, S Sengupta, D Bertrand, A Weerasinghe, A Colaprico, MC Wendl, J Kim, B Reardon, PK-S Ng, KJ Jeong, S Cao, Z Wang, J Gao, Q Gao, F Wang, EM Liu, L Mularoni, C Rubio-Perez, N Nagarajan, I Cortés-Ciriano, DC Zhou, W-W Liang, JM Hess, VD Yellapantula, D Tamborero, A Gonzalez-Perez, C Suphavilai, JY Ko, E Khurana, PJ Park, EM Van Allen, H Liang, MC3 Working Group, Cancer Genome Atlas Research Network, MS Lawrence, A Godzik, N Lopez-Bigas, J Stuart, D Wheeler, G Getz, K Chen, AJ Lazar, GB Mills, R Karchin, L Ding
Cell
(2018)
173
(doi: 10.1016/j.cell.2018.02.060)
Perspective on Oncogenic Processes at the End of the Beginning of Cancer Genomics.
L Ding, MH Bailey, E Porta-Pardo, V Thorsson, A Colaprico, D Bertrand, DL Gibbs, A Weerasinghe, K-L Huang, C Tokheim, I Cortés-Ciriano, R Jayasinghe, F Chen, L Yu, S Sun, C Olsen, J Kim, AM Taylor, AD Cherniack, R Akbani, C Suphavilai, N Nagarajan, JM Stuart, GB Mills, MA Wyczalkowski, BG Vincent, CM Hutter, JC Zenklusen, KA Hoadley, MC Wendl, L Shmulevich, AJ Lazar, DA Wheeler, G Getz, Cancer Genome Atlas Research Network
Cell
(2018)
173
(doi: 10.1016/j.cell.2018.03.033)
Special Issue: Cheminformatics in Drug Discovery
A Bender, N Brown
ChemMedChem
(2018)
13
(doi: 10.1002/cmdc.201800123)
eMolTox: Prediction of molecular toxicity with confidence
C Ji, F Svensson, A Zoufir, A Bender
Bioinformatics (Oxford, England)
(2018)
34
(doi: 10.1093/bioinformatics/bty135)
In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts.
H Yang, L Sun, W Li, G Liu, Y Tang
Frontiers in Chemistry
(2018)
6
(doi: 10.3389/fchem.2018.00030)
Binding mode ensembles determine ligand efficacy at a GPCR
M Bermudez, A Bender, G Wolber
NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2018)
391
Common structural and pharmacophoric features of mPGES-1 and LTC4S
NS Devi, P Paragi-Vedanthi, A Bender, M Doble
Future Med Chem
(2018)
10
(doi: 10.4155/fmc-2017-0123)
In silicoestimation of chemical aquatic toxicity on crustaceans using chemical category methods
Q Cao, L Liu, H Yang, Y Cai, W Li, G Liu, PW Lee, Y Tang
Environ Sci Process Impacts
(2018)
20
(doi: 10.1039/c8em00220g)
Developments in toxicogenomics: Understanding and predicting compound-induced toxicity from gene expression data
B Alexander-Dann, LL Pruteanu, E Oerton, N Sharma, I Berindan-Neagoe, D Módos, A Bender
RSC Molecular Omics
(2018)
14
(doi: 10.1039/c8mo00042e)
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
L Kalash, C Val, J Azuaje, MI Loza, F Svensson, A Zoufir, L Mervin, G Ladds, J Brea, R Glen, E Sotelo, A Bender
Journal of Cheminformatics
(2017)
9
(doi: 10.1186/s13321-017-0249-4)
Identification of Novel Aurora Kinase A (AURKA) Inhibitors via Hierarchical Ligand-Based Virtual Screening
Y Kong, A Bender, A Yan
J Chem Inf Model
(2017)
58
(doi: 10.1021/acs.jcim.7b00300)
DeepSynergy: predicting anti-cancer drug synergy with Deep Learning
K Preuer, RPI Lewis, S Hochreiter, A Bender, KC Bulusu, G Klambauer
Bioinformatics (Oxford, England)
(2017)
34
(doi: 10.1093/bioinformatics/btx806)
Yusuf Hamied Department of Chemistry
Lensfield Road
Cambridge
CB2 1EW
T: +44 (0) 1223 336300
enquiries@ch.cam.ac.uk
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