Open-Source Tools for Chemistry Workshops


I received the below email some days ago through the Network of Open Science Grassroots:


Full details are now available and registration is open

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

• 25th March ChimeraX (UCSF ChimeraX Home Page) from Tom Goddard Intro to ChimeraX for visualizing proteins, ligands and X-ray and electron microscopy maps. Install ChimeraX beforehand (UCSF ChimeraX Home Page) and follow along as we look at nanobody binding to SARS-CoV-2 spikes (Nanobody ChimeraX Tutorial).

• 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 Installation — The RDKit 2020.09.1 documentation

• 27 May GNINA 1.0 (GNINA 1.0: Molecular Docking with Deep Learning) (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 ( 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.

Register here