Data-Driven Drug Discovery and Molecular Informatics

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  • Currently displaying 161 - 180 of 582 publications
Author(s)
Publication title
Journal Name
Publication year
De novo generation of hit-like molecules from gene expression signatures using artificial intelligence.
O Méndez-Lucio, B Baillif, D-A Clevert, D Rouquié, J Wichard
Nature Communications
(2020)
11
(doi: 10.1038/s41467-019-13807-w)
Structural Chemogenomics: Profiling Protein–Ligand Interactions in Polypharmacological Space
B Briels, C De Graaf, A Bender
(2020)
INTEGRATED NETWORK ANALYSIS USING PATIENT-SPECIFIC SINGLE NUCLEOTIDE POLYMORPHISM PROFILES UNCOVERS NEW PATHWAYS INVOLVED IN ULCERATIVE COLITIS PATHOGENESIS
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Carding, S Vermeire, A Bender, T Korcsmaros
GASTROENTEROLOGY
(2020)
158
THE APPLICATION OF ITERATIVE SCREENING TO HIT IDENTIFICATION
F Svensson, A Bender, U Norinder
(2020)
Drug Combination Modeling
AHC Vlot, DJ Mason, KC Bulusu, A Bender
(2020)
1-3
(doi: 10.1016/b978-0-12-801238-3.11569-7)
Integrated network analysis using patient-specific single-nucleotide polymorphism profiles uncovers new pathways involved in ulcerative colitis pathogenesis
D Modos, J Brooks, P Sudhakar, B Verstockt, B Alexander-Dann, A Zoufir, D Fazekas, S Vermeire, T Korcsmaros, A Bender
JOURNAL OF CROHNS & COLITIS
(2020)
14
Chapter 5 Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2020)
(doi: 10.1039/9781788016841-00063)
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
(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
(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
(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 Systems Biology and Applications
(2019)
5
(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
Journal of Chemical Information and Modeling
(2019)
59
(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
Toxicology Letters
(2019)
317
(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
Chemical research in toxicology
(2019)
33
(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
(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 Cytotoxicity in Lung Carcinoma Cells
HK Keerthy, S Mohan, Basappa, H Bharathkumar, S Rangappa, F Svensson, A Bender, CD Mohan, KS Rangappa, R Bhatnagar
Chem Biodivers
(2019)
16
(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
(doi: 10.1002/cpch.73)
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
I Cortés-Ciriano, A Bender
(2019)
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
I Cortés-Ciriano, A Bender
Journal of Chemical Information and Modeling
(2019)
59
(doi: 10.1021/acs.jcim.9b00297)
Yusuf Hamied Department of Chemistry
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