Senaste publikationer
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Predicting target profiles with confidence as a service using docking scores
Ingår i Journal of Cheminformatics, 2020.
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Deep learning and conformal prediction for hierarchical analysis of large-scale whole-slide tissue images
Ingår i IEEE journal of biomedical and health informatics, 2020.
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MaRe: Processing Big Data with application containers on Apache Spark
Ingår i GigaScience, 2020.
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Transfer Learning with Deep Convolutional Neural Networks for Classifying Cellular Morphological Changes
Ingår i SLAS discovery : advancing life sciences R & D, s. 466 466-475 475, 2019.
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SciPipe: A workflow library for agile development of complex and dynamic bioinformatics pipelines
Ingår i GigaScience, 2019.
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Alterations in the tyrosine and phenylalanine pathways revealed by biochemical profiling in cerebrospinal fluid of Huntington's disease subjects
Ingår i Scientific Reports, 2019.
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Interoperable and scalable data analysis with microservices: Applications in metabolomics
Ingår i Bioinformatics, s. 3752-3760, 2019.
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SciPipe - Turning Scientific Workflows into Computer Programs
Ingår i Computing in science & engineering (Print), s. 109-113, 2019.
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Biochemical Differences in Cerebrospinal Fluid between Secondary Progressive and Relapsing-Remitting Multiple Sclerosis
Ingår i Cells, 2019.
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A confidence predictor for logD using conformal regression and a support-vector machine
Ingår i Journal of Cheminformatics, 2018.
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Novel applications of Machine Learning in cheminformatics
Ingår i Journal of Cheminformatics, 2018.
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Evaluating parameters for ligand-based modeling with random forest on sparse data sets
Ingår i Journal of Cheminformatics, 2018.
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Predicting off-target binding profiles with confidence using Conformal Prediction
Ingår i Frontiers in Pharmacology, 2018.
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OpenRiskNet, an open e-infrastructure to support data sharing, knowledge integration, in silico analysis and modelling in risk assessment
Ingår i Abstracts of Papers of the American Chemical Society, 2018.
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Integration of magnetic resonance imaging and protein and metabolite CSF measurements to enable early diagnosis of secondary progressive multiple sclerosis.
Ingår i Theranostics, s. 4477-4490, 2018.
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E-Science technologies in a workflow for personalized medicine using cancer screening as a case study
Ingår i JAMIA Journal of the American Medical Informatics Association, s. 950-957, 2017.
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The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Ingår i Journal of Cheminformatics, 2017.
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RDFIO: extending Semantic MediaWiki for interoperable biomedical data management
Ingår i Journal of Biomedical Semantics, 2017.
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Mass spectrometry based metabolomics for in vitro systems pharmacology: pitfalls, challenges, and computational solutions.
Ingår i Metabolomics, 2017.
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Origin of aromatase inhibitory activity via proteochemometric modeling
Ingår i PeerJ, 2016.
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XMetDB: an open access database for xenobiotic metabolism
Ingår i Journal of Cheminformatics, 2016.
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Harmonising and linking biomedical and clinical data across disparate data archives to enable integrative cross-biobank research
Ingår i European Journal of Human Genetics, s. 521-528, 2016.
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Large-scale ligand-based predictive modelling using support vector machines
Ingår i Journal of Cheminformatics, 2016.
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Towards agile large-scale predictive modelling in drug discovery with flow-based programming design principles
Ingår i Journal of Cheminformatics, 2016.
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Toward the Replacement of Animal Experiments through the Bioinformatics-driven Analysis of 'Omics' Data from Human Cell Cultures
Ingår i ATLA (Alternatives to Laboratory Animals), s. 325-332, 2015.
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A quantitative assessment of the Hadoop framework for analyzing massively parallel DNA sequencing data
Ingår i GigaScience, 2015.
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Applications of the InChI in cheminformatics with the CDK and Bioclipse
Ingår i Journal of Cheminformatics, 2013.
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A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
Ingår i PLoS ONE, s. e66566-, 2013.
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The ChEMBL database as linked open data
Ingår i Journal of Cheminformatics, s. 23-, 2013.