Macs in Chemistry

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Open Chemical Sciences Workshops


All scientists working 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.

Our aim is to have a once a month workshop, usually the third week of each month on Thursday (or within a day or two).

Registration for these free workshops is now open (#OpenChem21)

22nd July 2-4 pm (UK time) Charlotte Deane workshop on the OPIG (Oxford Protein Informatics Group) antibody modelling tools. The OPIG Antibody Suite? V2.0 is a collection of informatics tools and databases, including CoV-AbDab: the coronavirus antibody database

19th August 2-4 m (UK time) Pat Walters Relay Pharm and an introduction to Cheminformatics, data analysis and machine learning. A hands-on workshop on building and validating ML models.
- Initial exploratory data analysis - ML model building - Model evaluation - Making predictions on a larger dataset

23rd September 2-4 pm (UK time) Rachel Skyner and Web apps for fragment based drug discovery, fragalysis and more.

21st October 2-4 pm (UK time) Daria Goldmann KNIME workshop. KNIME Analytics Platform is the open source software for creating data science. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone. Knime can be downloaded here .

16th November 3-5 pm (UK time) PDB workshop to coincide with PDB 50th anniversary. The Protein Data Bank archives information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease.

18th November 3-5 pm (UK time) Mol* workshop, Mol* is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data.

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