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- Currently displaying 181 - 200 of 585 publications
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.
Journal of chemical information and modeling
(2019)
59
3330
(doi: 10.1021/acs.jcim.9b00297)
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.
Journal of cheminformatics
(2019)
11
41
(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.
Journal of cheminformatics
(2019)
11
41
(doi: 10.1186/s13321-019-0364-5)
Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen
Nature Communications
(2019)
10
2674
(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
J Cheminform
(2019)
11
36
(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
IOP Conference Series: Earth and Environmental Science
(2019)
275
012021
A de novo transcriptome assembly approach elucidates the dynamics of ovarian maturation in the swordfish (Xiphias gladius).
Sci Rep
(2019)
9
7375
(doi: 10.1038/s41598-019-43872-6)
A decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discovery.
Bioinformatics (Oxford, England)
(2019)
35
4656
Insights into mechanisms and severity of drug-induced liver injury via computational systems toxicology approach.
Toxicology Letters
(2019)
312
22
(doi: 10.1016/j.toxlet.2019.05.005)
Characterizing ABC-Transporter Substrate-Likeness Using a Clean-Slate Genetic Background
Frontiers in Pharmacology
(2019)
10
448
(doi: 10.3389/fphar.2019.00448)
Detecting the mutational signature of homologous recombination deficiency in clinical samples
Nat Genet
(2019)
51
912
(doi: 10.1038/s41588-019-0390-2)
Sulfated Ceria Catalyzed Synthesis of Imidazopyridines and Their Implementation as DNA Minor Groove Binders
Chem Biodivers
(2019)
16
e1800435
(doi: 10.1002/cbdv.201800435)
Multitask Modeling with Confidence Using Matrix Factorization and Conformal Prediction
Journal of Chemical Information and Modeling
(2019)
59
1598
(doi: 10.1021/acs.jcim.9b00027)
Linked-read analysis identifies mutations in single-cell DNA-sequencing data
Nature Genetics
(2019)
51
749
(doi: 10.1038/s41588-019-0366-2)
In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models.
Journal of Chemical Information and Modeling
(2019)
59
973
(doi: 10.1021/acs.jcim.8b00551)
Synthesis of C C, C N coupled novel substituted dibutyl benzothiazepinone derivatives and evaluation of their thrombin inhibitory activity
Bioorganic chemistry
(2019)
87
142
(doi: 10.1016/j.bioorg.2019.03.004)
Insights into pesticide toxicity against aquatic organism: QSTR models on Daphnia Magna
Ecotoxicology and Environmental Safety
(2019)
173
285
(doi: 10.1016/j.ecoenv.2019.02.014)
Prediction of UGT-mediated Metabolism Using the Manually Curated MetaQSAR Database.
ACS Medicinal Chemistry Letters
(2019)
10
633
From expression footprints to causal pathways: contextualizing large signaling networks with CARNIVAL
(2019)
541888
(doi: 10.1101/541888)
Correction to: Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: A comparison of 33 human and animal studies (BMC Neurology (2017) 17 (58) DOI: 10.1186/s12883-017-0838-x)
BMC neurology
(2019)
19
16
(doi: 10.1186/s12883-019-1240-7)
