Open-Source Tools for Chemistry Workshops
Over the years RSC CICAG have held workshops providing tuition for various software packages, because of the physical limitations these workshops had to be limited to around 50 attendees leaving us with a waiting list of folks who missed out. Because of the COVID-19 pandemic the meetings have been moved online allowing much greater access. The recent Open Chemical Science workshops had attendees from 45 different countries. There was considerable interest in including further workshops and so CICAG have started a monthly workshop series, each month a workshop will be held highlighting a particular package/resource.
The first four workshops are now organised, you can register here. These look to be very popular with registrations already up to 150 for the first workshop, which is three-fold higher than we could have accommodated in a physical workshop.
There are four two-hour sessions in this series which will be run on Zoom.
25th March ChimeraX (https://www.rbvi.ucsf.edu/chimerax/) from Tom Goddard Intro 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 Chemical Structure validation/standardisation (Greg Landrum) Possibly the most important step in model or database building is data curation, this workshop will deal with chemical structure validation and standardisation. This workshop will use Python and Jupyter notebooks, delegates will need to install Jupyter and RDKit best installed using conda https://www.rdkit.org/docs/Install.html#cross-platform-under-anaconda-python-fastest-install.
27 May GNINA 1.0 (https://chemrxiv.org/articles/preprint/GNINA10MolecularDockingwithDeep_Learning/13578140) (David Koes) 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.
24 June Advanced DataWarrior (http://www.openmolecules.org/datawarrior/) Isabelle Giraud. 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.
Registration is free and you will be sent login details at a later date.
These workshops are sponsored by LiverpoolChiroChem.
The previous workshops are now available on the RSC CICAG YouTube channel.