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Open-Source Tools for Chemistry Workshops

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Four online workshops demonstrating open-source tools in chemistry, including ChimeraX, GNINA 1.0 and DataWarrior.

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All scientists working in chemistry need software tools for accessing, handling and storing chemical information, or performing molecular modelling and computational chemistry. There is now a wealth of open-source tools to help in these activities; however, many are not as well-known as commercial offerings. These workshops offer a unique opportunity for attendees to try out a range of open-source software packages for themselves with expert tuition in different aspects of chemistry. Information is provided for attendees to install the packages to run on their own laptops.

There are four two-hour sessions in this series which will be run on Zoom.

25 March 2021, 14.00 - 16.00 GMT

ChimeraX with Tom Goddard, UC San Francisco

This session provides an introduction to ChimeraX for visualizing proteins, ligands and X-ray and electron microscopy maps. Install ChimeraX beforehand (https://www.rbvi.ucsf.edu/chimerax/) and follow along as we look at nanobody binding to SARS-CoV-2 spikes (https://www.rbvi.ucsf.edu/chimerax/data/nanobody-feb2021/nanobody.html).

21 April 2021, 14.00 - 16.00 GMT

Chemical Structure Validation/Standardisation with Greg Landrum, KNIME

Possibly the most important step in model or database building is data curation. This workshop will deal with chemical structure validation and standardisation.

27 May 2021, 14.00 - 16.00 GMT

GNINA 1.0: Molecular Docking with Deep Learning with David Koes, University of Pittsburgh

The use of docking to predict ligand binding to a receptor is now well established. This workshop will cover docking and structure-based virtual screening, with an introduction to the theory followed by practical examples. More information about GNINA 1.0 can be found here: https://chemrxiv.org/articles/preprint/GNINA_1_0_Molecular_Docking_with_Deep_Learning/13578140

24 June 2021, 14.00 - 16.00 GMT

Advanced DataWarrior with Isabelle Giraud, Idorsia Pharmaceuticals Ltd

The previous very popular introductory workshop brought DataWarrior to a new, wider audience. This workshop will highlight advanced features, macros and other topics that were brought up by users. So feel free to submit requests. Go to http://www.openmolecules.org/datawarrior/ to learn more about DataWarrior.

Videos from previous workshops on open-source software tools can be found on our YouTube channel - follow the link to discover more: https://twitter.com/macinchem/status/1364880581461426176

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