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Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 161 - 180 of 574 publications
Bioinformatic Approaches in the Understanding of Mechanism of Action (MoA)
M-A Trapotsi, I Barrett, O Engkvist, A Bender
(2020)
323
(link to publication)
Photoperiod Manipulation Affects Transcriptional Profile of Genes Related to Lipid Metabolism and Apoptosis in Zebrafish (Danio rerio) Larvae: Potential Roles of Gut Microbiota
D Basili, E Lutfi, S Falcinelli, S Balbuena-Pecino, I Navarro, C Bertolucci, E Capilla, O Carnevali
– Microb Ecol
(2019)
79,
933
(doi: 10.1007/s00248-019-01468-7)
Maturity assignment based on histology‐validated macroscopic criteria: Tackling the stock decline of the Mediterranean swordfish (Xiphias gladius)
L Marisaldi, D Basili, M Candelma, V Sesani, P Pignalosa, G Gioacchini, O Carnevali
– Aquatic Conservation: Marine and Freshwater Ecosystems
(2019)
30,
303
(doi: 10.1002/aqc.3248)
Nitrogen and chlorophyll status determination in durum wheat as influenced by fertilization and soil management: Preliminary results
M Fiorentini, S Zenobi, E Giorgini, D Basili, C Conti, C Pro, E Monaci, R Orsini
– PLoS ONE
(2019)
14,
e0225126
(doi: 10.1371/journal.pone.0225126)
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
– NPJ Syst Biol Appl
(2019)
5,
40
(doi: 10.1038/s41540-019-0118-z)
LightGBM: An Effective and Scalable Algorithm for Prediction of Chemical Toxicity–Application to the Tox21 and Mutagenicity Data Sets
J Zhang, D Mucs, U Norinder, F Svensson
– J Chem Inf Model
(2019)
59,
4150
(doi: 10.1021/acs.jcim.9b00633)
Prediction of the allergic mechanism of haptens via a reaction-substructure-compound-target-pathway network system
P Di, Z Wu, H Yang, W Li, Y Tang, G Liu
– Toxicol Lett
(2019)
317,
68
(doi: 10.1016/j.toxlet.2019.09.019)
Understanding Conditional Associations between ToxCast in Vitro Readouts and the Hepatotoxicity of Compounds Using Rule-Based Methods.
SY Mahmoud, F Svensson, A Zoufir, D Módos, AM Afzal, A Bender
– Chem Res Toxicol
(2019)
33,
137
(doi: 10.1021/acs.chemrestox.8b00382)
Applying synergy metrics to combination screening data: agreements, disagreements and pitfalls.
AHC Vlot, N Aniceto, MP Menden, G Ulrich-Merzenich, A Bender
– Drug Discov Today
(2019)
24,
2286
(doi: 10.1016/j.drudis.2019.09.002)
Understanding compound-induced histopathology in rat liver using gene expression network methods
B Alexander-Dann
(2019)
(doi: 10.17863/CAM.58906)
Triazole-Pyridine Dicarbonitrile Targets Phosphodiesterase 4 to Induce Anticancer Activity in Lung Carcinoma Cells.
HK Keerthy, S Mohan, Basappa, H Bharathkumar, S Rangappa, F Svensson, A Bender, CD Mohan, KS Rangappa, R Bhatnagar
– Chemistry and Biodiversity
(2019)
16,
e1900234
(doi: 10.1002/cbdv.201900234)
Elucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into Account.
G Drakakis, I Cortés-Ciriano, B Alexander-Dann, A Bender
– Curr Protoc Chem Biol
(2019)
11,
e73
(doi: 10.1002/cpch.73)
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2019)
(link to publication)
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout.
I Cortés-Ciriano, A Bender
– J Chem Inf Model
(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
I Cortés-Ciriano, A Bender
– 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.
I Cortés-Ciriano, A Bender
– J Cheminform
(2019)
11,
41
(doi: 10.1186/s13321-019-0364-5)
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,
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
CHG Allen, LH Mervin, SY Mahmoud, A Bender
– 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
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,
012021
(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,
7375
(doi: 10.1038/s41598-019-43872-6)

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