Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 241 - 260 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
Conformal Regression for Quantitative Structure–Activity Relationship Modelingî—¸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
Malaria journal
(2018)
17
(doi: 10.1186/s12936-018-2294-5)
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)
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)
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)
Common structural and pharmacophoric features of mPGES-1 and LTC4S.
NS Devi, P Paragi-Vedanthi, A Bender, M Doble
Future medicinal chemistry
(2018)
10
(doi: 10.4155/fmc-2017-0123)
Determining associations between transcriptomics and toxicity using co-expression network methods
B Alexander-Dann, T James, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Artificial intelligence for predicting molecular electrostatic potentials (ESPs): A step towards developing ESP-guided knowledge-based scoring functions
M Verdonk, R Lewis, A Bender, P Rathi
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
In silico estimation 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)
Information-derived adverse outcome pathways with a case study on structural cardiotoxicity
A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Understanding drug and compound combinations and modelling synergy - Methods and applications
A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Understanding the effect of arsenic treatment on breast cancer cell lines using gene expression analysis
LL Pruteanu, C Braicu, D Modos, A Jurj, L Raduly, R Cojocneanu-Petric, A Moldovan, A Bender, I Berindan-Neagoe
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Gearing transcriptomics towards high-throughput screening: Compound shortlisting from gene expression using in silico information
N Aniceto, A Bender, F Nigsch
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Analysing matched molecular pair transformations in drug discovery projects as a function of time and molecular environment
S Ashenden, T Kogej, O Engkvist, E Rivers, A Madin, K Goldberg, I Storer, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Computational selectivity modelling for bromodomains: Insights into selectivity and discovery of new small-molecule hits
K Giblin, S Hughes, H Boyd, P Hansson, R Sheppard, T Hayhow, A Bender
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2018)
256
Binding mode ensembles determine ligand efficacy at a GPCR
M Bermudez, A Bender, G Wolber
NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY
(2018)
391
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
Molecular Omics
(2018)
14
(doi: 10.1039/c8mo00042e)
Yusuf Hamied Department of Chemistry
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