Senaste publikationer

  • Norinder, Ulf; Spjuth, Ola; Svensson, Fredrik

    Using Predicted Bioactivity Profiles to Improve Predictive Modeling

    Ingår i Journal of Chemical Information and Modeling, s. 2830-2837, 2020.

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  • Ahmed, Laeeq; Alogheli, Hiba; Arvidsson Mc Shane, Staffan; Alvarsson, Jonathan et al.

    Predicting target profiles with confidence as a service using docking scores

    Ingår i Journal of Cheminformatics, 2020.

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  • Wieslander, Håkan; Harrison, Philip J; Skogberg, Gabriel; Jackson, Sonya et al.

    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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  • Capuccini, Marco; Dahlö, Martin; Toor, Salman; Spjuth, Ola

    MaRe: Processing Big Data with application containers on Apache Spark

    Ingår i GigaScience, 2020.

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  • Kensert, Alexander; Harrison, Philip J; Spjuth, Ola

    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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  • Lampa, Samuel; Dahlö, Martin; Alvarsson, Jonathan; Spjuth, Ola

    SciPipe: A workflow library for agile development of complex and dynamic bioinformatics pipelines

    Ingår i GigaScience, 2019.

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  • Herman, Stephanie; Niemelä, Valter; Emami Khoonsari, Payam; Sundblom, Jimmy et al.

    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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  • Emami Khoonsari, Payam; Moreno, Pablo; Bergmann, Sven; Burman, Joachim et al.

    Interoperable and scalable data analysis with microservices: Applications in metabolomics

    Ingår i Bioinformatics, s. 3752-3760, 2019.

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  • Novella, Jon Ander; Emami Khoonsari, Payam; Herman, Stephanie; Whitenack, Daniel et al.

    Container-based bioinformatics with Pachyderm

    Ingår i Bioinformatics, s. 839-846, 2019.

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  • Lampa, Samuel; Dahlö, Martin; Alvarsson, Jonathan; Spjuth, Ola

    SciPipe - Turning Scientific Workflows into Computer Programs

    Ingår i Computing in science & engineering (Print), s. 109-113, 2019.

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  • Peters, Kristian; Bradbury, James; Bergmann, Sven; Capuccini, Marco et al.

    PhenoMeNal: Processing and analysis of metabolomics data in the cloud

    Ingår i GigaScience, 2019.

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  • Capuccini, Marco; Larsson, Anders; Carone, Matteo; Novella, Jon Ander et al.

    On-demand virtual research environments using microservices

    Ingår i PeerJ Computer Science, 2019.

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  • Herman, Stephanie; Åkerfeldt, Torbjörn; Spjuth, Ola; Burman, Joachim et al.

    Biochemical Differences in Cerebrospinal Fluid between Secondary Progressive and Relapsing-Remitting Multiple Sclerosis

    Ingår i Cells, 2019.

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  • Svensson, Fredrik; Aniceto, Natalia; Norinder, Ulf; Cortes-Ciriano, Isidro et al.

    Conformal Regression for Quantitative Structure-Activity Relationship Modeling-Quantifying Prediction Uncertainty

    Ingår i Journal of Chemical Information and Modeling, s. 1132-1140, 2018.

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  • Lapins, Maris; Arvidsson, Staffan; Lampa, Samuel; Berg, Arvid et al.

    A confidence predictor for logD using conformal regression and a support-vector machine

    Ingår i Journal of Cheminformatics, 2018.

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  • Spjuth, Ola

    Novel applications of Machine Learning in cheminformatics

    Ingår i Journal of Cheminformatics, 2018.

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  • Kensert, Alexander; Alvarsson, Jonathan; Norinder, Ulf; Spjuth, Ola

    Evaluating parameters for ligand-based modeling with random forest on sparse data sets

    Ingår i Journal of Cheminformatics, 2018.

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  • Georgieva, Polina; Schaal, Wesley; Spjuth, Ola

    Exploring the usefulness of morphological profiling of cells to study toxicity mechanisms

    Ingår i Toxicology Letters, s. S203-S203, 2018.

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  • Exner, T. E.; Dokler, J.; Bachler, D.; Farcal, L. R. et al.

    OpenRiskNet, an open e-infrastructure to support data sharing, knowledge integration and in silico analysis and modelling in risk assessment

    Ingår i Toxicology Letters, s. S104-S104, 2018.

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  • Lampa, Samuel; Alvarsson, Jonathan; Arvidsson Mc Shane, Staffan; Berg, Arvid et al.

    Predicting off-target binding profiles with confidence using Conformal Prediction

    Ingår i Frontiers in Pharmacology, 2018.

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  • Ahmed, Laeeq; Georgiev, Valentin; Capuccini, Marco; Toor, Salman et al.

    Efficient iterative virtual screening with Apache Spark and conformal prediction

    Ingår i Journal of Cheminformatics, 2018.

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  • Dahlö, Martin; Scofield, Douglas; Schaal, Wesley; Spjuth, Ola

    Tracking the NGS revolution: managing life science research on shared high-performance computing clusters

    Ingår i GigaScience, 2018.

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    Open access

  • Oki, Noffisat; Exner, Thomas; Kramer, Stefan; Notredame, Cedric et al.

    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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  • Herman, Stephanie; Emami Khoonsari, Payam; Tolf, Andreas; Steinmetz, Julia et al.

    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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  • Spjuth, Ola; Karlsson, Andreas; Clements, Mark; Humphreys, Keith et al.

    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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  • Shoombuatong, Watshara; Prathipati, Philip; Prachayasittikul, Veda; Schaduangrat, Nalini et al.

    Towards Predicting the Cytochrome P450 Modulation: From QSAR to proteochemometric modeling.

    Ingår i Current drug metabolism, s. 540-555, 2017.

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  • Willighagen, Egon L.; Mayfield, John W.; Alvarsson, Jonathan; Berg, Arvid et al.

    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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  • Lampa, Samuel; Willighagen, Egon; Kohonen, Pekka; King, Ali et al.

    RDFIO: extending Semantic MediaWiki for interoperable biomedical data management

    Ingår i Journal of Biomedical Semantics, 2017.

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  • van Rijswijk, Merlijn; Beirnaert, Charlie; Caron, Christophe; Cascante, Marta et al.

    The future of metabolomics in ELIXIR.

    Ingår i F1000 Research, 2017.

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  • Herman, Stephanie; Emami Khoonsari, Payam; Aftab, Obaid; Krishnan, Shibu et al.

    Mass spectrometry based metabolomics for in vitro systems pharmacology: pitfalls, challenges, and computational solutions.

    Ingår i Metabolomics, 2017.

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  • Capuccini, Marco; Ahmed, Laeeq; Schaal, Wesley; Laure, Erwin et al.

    Large-scale virtual screening on public cloud resources with Apache Spark

    Ingår i Journal of Cheminformatics, 2017.

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  • Simeon, Saw; Spjuth, Ola; Lapins, Maris; Nabu, Sunanta et al.

    Origin of aromatase inhibitory activity via proteochemometric modeling

    Ingår i PeerJ, 2016.

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  • Spjuth, Ola; Rydberg, Patrik; Willighagen, Egon L.; Evelo, Chris T. et al.

    XMetDB: an open access database for xenobiotic metabolism

    Ingår i Journal of Cheminformatics, 2016.

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  • Spjuth, Ola; Bongcam-Rudloff, Erik; Dahlberg, Johan; Dahlö, Martin et al.

    Recommendations on e-infrastructures for next-generation sequencing

    Ingår i GigaScience, 2016.

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  • Spjuth, Ola; Krestyaninova, Maria; Hastings, Janna; Shen, Huei-Yi et al.

    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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  • Alvarsson, Jonathan; Lampa, Samuel; Schaal, Wesley; Andersson, Claes et al.

    Large-scale ligand-based predictive modelling using support vector machines

    Ingår i Journal of Cheminformatics, 2016.

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  • Lampa, Samuel; Alvarsson, Jonathan; Spjuth, Ola

    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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  • Grafström, Roland C; Nymark, Penny; Hongisto, Vesa; Spjuth, Ola et al.

    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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  • Dahlö, Martin; Haziza, Frédéric; Kallio, Aleksi; Korpelainen, Eija et al.

    BioImg.org: A catalog of virtual machine images for the life sciences

    Ingår i Bioinformatics and Biology Insights, s. 125-128, 2015.

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  • Torabi Moghadam, Behrooz; Alvarsson, Jonathan; Holm, Marcus; Eklund, Martin et al.

    Scaling predictive modeling in drug development with cloud computing

    Ingår i Journal of Chemical Information and Modeling, s. 19-25, 2015.

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  • Siretskiy, Alexey; Sundqvist, Tore; Voznesenskiy, Mikhail; Spjuth, Ola

    A quantitative assessment of the Hadoop framework for analyzing massively parallel DNA sequencing data

    Ingår i GigaScience, 2015.

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  • Gholami, Ali; Laure, Erwin; Somogyi, Peter; Spjuth, Ola et al.

    Privacy-Preservation for Publishing Sample Availability Data with Personal Identifiers

    Ingår i Journal of medical and bioengineering, s. 117-125, 2015.

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  • Alvarsson, Jonathan; Eklund, Martin; Andersson, Claes; Carlsson, Lars et al.

    Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines

    Ingår i Journal of Chemical Information and Modeling, s. 3211-3217, 2014.

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  • Alvarsson, Jonathan; Eklund, Martin; Engkvist, Ola; Spjuth, Ola et al.

    Ligand-Based Target Prediction with Signature Fingerprints

    Ingår i Journal of Chemical Information and Modeling, s. 2647-2653, 2014.

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  • Spjuth, Ola; Berg, Arvid; Adams, Samuel; Willighagen, Egon

    Applications of the InChI in cheminformatics with the CDK and Bioclipse

    Ingår i Journal of Cheminformatics, 2013.

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  • Claesson, Alf; Spjuth, Ola

    On Mechanisms of Reactive Metabolite Formation from Drugs

    Ingår i Mini-Reviews in medical chemistry, s. 720-729, 2013.

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  • Lapins, Maris; Worachartcheewan, Apilak; Spjuth, Ola; Georgiev, Valentin et al.

    A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms

    Ingår i PLoS ONE, s. e66566-, 2013.

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  • Willighagen, Egon L; Waagmeester, Andra; Spjuth, Ola; Ansell, Peter et al.

    The ChEMBL database as linked open data

    Ingår i Journal of Cheminformatics, s. 23-, 2013.

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  • Rostkowski, Michal; Spjuth, Ola; Rydberg, Patrik

    WhichCyp: Prediction of Cytochromes P450 Inhibition

    Ingår i Bioinformatics, s. 2051-2052, 2013.

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  • Spjuth, Ola; Georgiev, Valentin; Carlsson, Lars; Alvarsson, Jonathan et al.

    Bioclipse-R: Integrating management and visualization of life science data with statistical analysis

    Ingår i Bioinformatics, s. 286-289, 2013.

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