Data-Driven Drug Discovery and Molecular Informatics

Publications

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  • Currently displaying 181 - 200 of 584 publications
Author(s)
Publication title
Journal Name
Publication year
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2019)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortés-Ciriano, A Bender
Journal of Cheminformatics
(2019)
11
(doi: 10.1186/s13321-019-0364-5)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images
I Cortés-Ciriano, A Bender
Journal of cheminformatics
(2019)
11
(doi: 10.1186/s13321-019-0364-5)
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
I Cortés-Ciriano, A Bender
J Chem Inf Model
(2019)
59
(doi: 10.1021/acs.jcim.9b00297)
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen
MP Menden, D Wang, MJ Mason, B Szalai, KC Bulusu, Y Guan, T Yu, J Kang, M Jeon, R Wolfinger, T Nguyen, M Zaslavskiy, AstraZeneca-Sanger Drug Combination DREAM Consortium, IS Jang, Z Ghazoui, ME Ahsen, R Vogel, EC Neto, T Norman, EKY Tang, MJ Garnett, GYD Veroli, S Fawell, G Stolovitzky, J Guinney, JR Dry, J Saez-Rodriguez
Nature communications
(2019)
10
(doi: 10.1038/s41467-019-09799-2)
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity
CHG Allen, LH Mervin, SY Mahmoud, A Bender
Journal of cheminformatics
(2019)
11
(doi: 10.1186/s13321-019-0356-5)
Setting of a precision farming robotic laboratory for cropping system sustainability and food safety and security: preliminary results
R Orsini, D Basili, M Belletti, D Bentivoglio, CA Bozzi, S Chiappini, C Conti, A Galli, E Giorgini, M Fiorentini, ES Malinverni, A Mancini, L Mazzanti, E Monaci, G Passerini, C Pro, R Santilocchi, A Vignini, S Zenobi, P Zingaretti
IOP Conference Series Earth and Environmental Science
(2019)
275
(doi: 10.1088/1755-1315/275/1/012021)
A de novo transcriptome assembly approach elucidates the dynamics of ovarian maturation in the swordfish (Xiphias gladius)
G Gioacchini, L Marisaldi, D Basili, M Candelma, P Pignalosa, R Aiese Cigliano, W Sanseverino, G Hardiman, O Carnevali
Scientific reports
(2019)
9
(doi: 10.1038/s41598-019-43872-6)
A decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discovery
OP Watson, I Cortes-Ciriano, AR Taylor, JA Watson
Bioinformatics
(2019)
35
(doi: 10.1093/bioinformatics/btz293)
Insights into mechanisms and severity of drug-induced liver injury via computational systems toxicology approach
Y Peng, Z Wu, H Yang, Y Cai, G Liu, W Li, Y Tang
Toxicology letters
(2019)
312
(doi: 10.1016/j.toxlet.2019.05.005)
Characterizing ABC-transporter substrate-likeness using a clean-slate genetic background
A Sokolov, S Ashenden, N Sahin, R Lewis, N Erdem, E Ozaltan, A Bender, FP Roth, M Cokol
Frontiers in Pharmacology
(2019)
10
(doi: 10.3389/fphar.2019.00448)
Detecting the mutational signature of homologous recombination deficiency in clinical samples
DC Gulhan, JJ-K Lee, GEM Melloni, I Cortés-Ciriano, PJ Park
Nat Genet
(2019)
51
(doi: 10.1038/s41588-019-0390-2)
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove Binders.
S Mohan, S Rangappa, NC Anilkumar, JE Fuchs, A Bender, Basappa, KS Rangappa, R Bhatnagar
Chemistry and Biodiversity
(2019)
16
(doi: 10.1002/cbdv.201800435)
Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction.
U Norinder, F Svensson
Journal of Chemical Information and Modeling
(2019)
59
(doi: 10.1021/acs.jcim.9b00027)
Linked-read analysis identifies mutations in single-cell DNA-sequencing data.
CL Bohrson, AR Barton, MA Lodato, RE Rodin, LJ Luquette, VV Viswanadham, DC Gulhan, I Cortés-Ciriano, MA Sherman, M Kwon, ME Coulter, A Galor, CA Walsh, PJ Park
Nature Genetics
(2019)
51
(doi: 10.1038/s41588-019-0366-2)
Synthesis of C–C, C–N coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity
CP Baburajeev, CD Mohan, V Pandey, S Rangappa, N Shivalingegowda, L Kalash, S Devaraja, A Bender, PE Lobie, KS Rangappa, Basappa
Bioorganic Chemistry
(2019)
87
(doi: 10.1016/j.bioorg.2019.03.004)
In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models
L Sun, H Yang, Y Cai, W Li, G Liu, Y Tang
Journal of chemical information and modeling
(2019)
59
(doi: 10.1021/acs.jcim.8b00551)
Insights into pesticide toxicity against aquatic organism: QSTR models on Daphnia Magna
L He, K Xiao, C Zhou, G Li, H Yang, Z Li, J Cheng
Ecotoxicol Environ Saf
(2019)
173
(doi: 10.1016/j.ecoenv.2019.02.014)
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database.
A Mazzolari, AM Afzal, A Pedretti, B Testa, G Vistoli, A Bender
ACS Medicinal Chemistry Letters
(2019)
10
(doi: 10.1021/acsmedchemlett.8b00603)
From expression footprints to causal pathways: contextualizing large signaling networks with CARNIVAL
A Liu, P Trairatphisan, E Gjerga, A Didangelos, J Barratt, J Saez-Rodriguez
(2019)
(doi: 10.1101/541888)
Yusuf Hamied Department of Chemistry
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