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. Attendees will be able to choose from sessions covering accessing online resources; data processing and visualisation; ligand and structure-based design, or computational chemistry. All software and training materials required for the workshop will be provided for attendees to install and run on their own computers.
This is the second of six two-hour sessions, which will be run on Zoom. All workshops are free to attend, but registration is required.
An Introduction to Cheminformatics, Data Analysis and Machine Learning with Pat Walters, Relay Therapeutics and blogger at http://practicalcheminformatics.blogspot.com
A hands-on workshop on building and validating ML models, including:
- Initial exploratory data analysis
- ML model building
- Model evaluation
- Making predictions on a larger dataset
Further sessions in the series:
23 September 2021
Web Apps for Fragment-Based Drug Discovery, Fragalysis and More with Rachael Skyner, Diamond Light Source
More information about fragalysis at Diamond can be found here: https://fragalysis.diamond.ac.uk/viewer/react/landing and https://twitter.com/rachaelskyner
21 October 2021
KNIME Workshop with Daria Goldmann, KNIME
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. The software can be downloaded through this link: https://www.knime.com/downloads
16 November 2021
Protein Data Bank Workshop
The Protein Data Bank (https://www.wwpdb.org) archives information about the 3D shapes of proteins, nucleic acids, and complex assemblies that help students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease. This workshop coincides with the PDB鈥檚 50th anniversary.
18 November 2021
Mol* Workshop
Mol* is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data. More information can be found here: https://molstar.org
This is the second of six two-hour sessions, which will be run on Zoom. All workshops are free to attend, but registration is required.
An Introduction to Cheminformatics, Data Analysis and Machine Learning with Pat Walters, Relay Therapeutics and blogger at http://practicalcheminformatics.blogspot.com
A hands-on workshop on building and validating ML models, including:
- Initial exploratory data analysis
- ML model building
- Model evaluation
- Making predictions on a larger dataset
Further sessions in the series:
23 September 2021
Web Apps for Fragment-Based Drug Discovery, Fragalysis and More with Rachael Skyner, Diamond Light Source
More information about fragalysis at Diamond can be found here: https://fragalysis.diamond.ac.uk/viewer/react/landing and https://twitter.com/rachaelskyner
21 October 2021
KNIME Workshop with Daria Goldmann, KNIME
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. The software can be downloaded through this link: https://www.knime.com/downloads
16 November 2021
Protein Data Bank Workshop
The Protein Data Bank (https://www.wwpdb.org) archives information about the 3D shapes of proteins, nucleic acids, and complex assemblies that help students and researchers understand all aspects of biomedicine and agriculture, from protein synthesis to health and disease. This workshop coincides with the PDB鈥檚 50th anniversary.
18 November 2021
Mol* Workshop
Mol* is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data. More information can be found here: https://molstar.org
