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. This workshop offers 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 laptops.
The software packages will be presented over six two-hour sessions as follows:
09 November: 13.30 - 15.30 & 16.00 - 18.00
(13.30) Cheminformatics and data analysis using Data Warrior (Isabelle Giraud)
(16.00) Molecular visualization using PyMOL (Garrett M Morris)
10 November: 11.00 - 13.00
Chemistry in the cloud: leveraging Google Colab for quantum chemistry (Jan Jensen)
11 November: 13.30 - 15.30
Accessing biological and chemical data in ChEMBL (Anna Gaulton)
12 November: 16.00 - 18.00
Fragment-based screening, XChem at Diamond (Rachael Skyner)
13 November: 11.00 - 13.00
Interactive and automated chemical data analysis with KNIME (Greg Landrum)
Registration
This event will be free to attend but registration is required.
This workshop is part of a five-day series exploring the theme of open chemical science. Further information can be found at the link on this page.
The software packages will be presented over six two-hour sessions as follows:
09 November: 13.30 - 15.30 & 16.00 - 18.00
(13.30) Cheminformatics and data analysis using Data Warrior (Isabelle Giraud)
(16.00) Molecular visualization using PyMOL (Garrett M Morris)
10 November: 11.00 - 13.00
Chemistry in the cloud: leveraging Google Colab for quantum chemistry (Jan Jensen)
11 November: 13.30 - 15.30
Accessing biological and chemical data in ChEMBL (Anna Gaulton)
12 November: 16.00 - 18.00
Fragment-based screening, XChem at Diamond (Rachael Skyner)
13 November: 11.00 - 13.00
Interactive and automated chemical data analysis with KNIME (Greg Landrum)
Registration
This event will be free to attend but registration is required.
This workshop is part of a five-day series exploring the theme of open chemical science. Further information can be found at the link on this page.
