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  • BioSimSpace – filling the gaps between molecular simulation codes

    27 June 2018

    BioSimSpace – filling the gaps between molecular simulation codes https://tess.elixir-europe.org/events/biosimspace-filling-the-gaps-between-molecular-simulation-codes [BioSimSpace](https://biosimspace.org) is a flagship software project from the [CCP-BioSim](https://ccpbiosim.ac.uk) and [HEC-BioSim](https://hecbiosim.ac.uk) biomolecular modelling communities. The project aims to make it easier for researchers to develop, share and re-use biomolecular simulation workflow nodes. The software problem in our community is that we have lots of different pieces of software that are all incompatible and are not interoperable. This forces the community to hand-write small scripts for converting between different file formats, or to generate different software input files. The resulting scripts are specific for the software and task performed, leading to the community generating lots of bespoke and brittle workflows. BioSimSpace solves this problem by providing an **interoperability layer** between the major molecular simulation packages. In effect, BioSimSpace provides the shims that fill in the gaps between codes. BioSimSpace Python scripts can be run from the command line, used as workflow nodes in packages such as Knime, or run on the cloud as Jupyter notebooks. In this talk, we will show how BioSimSpace has been implemented, will talk about its capabilities and our future plans, and will demonstrate some BioSimSpace workflow nodes running on the cloud. 2018-06-27 15:00:00 UTC 2018-06-27 16:00:00 UTC BioExcel Molecular modelling Molecular dynamics Workflows University of Manchester [] IntermediateBeginners [] [] GROMACSPythonKNIMEJupyter notebook
  • Workshop on High-Content Imaging and Data Science for Virtual Screening and Drug Discovery

    13 - 17 May 2019

    Bled, Slovenia

    Elixir node event
    Workshop on High-Content Imaging and Data Science for Virtual Screening and Drug Discovery https://tess.elixir-europe.org/events/workshop-on-high-content-imaging-and-data-science-for-virtual-screening-and-drug-discovery High-throughput phenotypic screening, based on high-content imaging, is increasingly often used as a tool for drug discovery. Compound screens are used to find hits that produce the desired phenotypes in relevant cellular assays. Genomic screens are used to elucidate the underlying molecular pathways and identify suitable drug targets. Since high-content screening produces a lot of data, data science approaches such as statistics, machine learning and neural networks can help interpret the collected data. Just as virtual screening can be performed in chemoinformatics (learning predictive models for QSAR - quantitative structure-activity relations) from data obtained through compound screens, similar approaches can be taken in the context of high-throughput phenotypic screening. This will be the first event of its kind in the region of Slovenia and Friuli-Venezia-Giulia. The event will bring together a group of experts covering different topics in the fields of high-content screening, image analysis, chemoinformatics and machine learning. This will allow graduate students and researchers from both academia and industry to familiarize themselves with these cutting-edge topics. The workshop will have an impact on both the academic and industrial sector in the region (e.g. biotech companies of all sizes). The workshop is part of the INTERREG V-A Italy-Slovenia 2014-2020 project TRAIN (Big Data and Disease Models: A Cross- border Platform for Validated Biotech Industry Kits), which brings together experts on the topic from academia and industry. 2019-05-13 09:00:00 UTC 2019-05-17 18:00:00 UTC Jozef Stefan Institute, Ljubljana, Slovenia Rikli Balance Hotel, Cankarjeva cesta 4, SI-4260 Bled, Slovenia, Bled, Slovenia Rikli Balance Hotel, Cankarjeva cesta 4, SI-4260 Bled, Slovenia Bled Gorenjska Slovenia SI-4260 Drug discovery Genomics Rikli Balance Hotel elixir@mf.uni-lj.si European UnionINTERREG V-A Italy-Slovenia 2014-2020 project TRAIN PhD studentsGraduate studentsResearchersBusiness EntrepreneursBiotechnology CompaniesPharmaceutical Industry workshops_and_courses registration_of_interest INTERREGPhenotypic screeningData analysisVirtual ScreeningHigh-content imaging
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