Joint EMBL-EBI-Wellcome Trust Course: Resources for Computational Drug Discovery
This workshop provides participants with the underlying principles of computational chemical biology and addresses how these methods are applied in the field of drug discovery. It will explore approaches to accessing data, combining different data types and introduce the tools available to assist analysis work. Practical sessions will guide participants in retrieving and analysing chemogenomic, proteomic and metabolomic data for target analysis.
This workshop is suitable for both academic and industrial researchers interested in drug discovery from a range of biological disciplines. An undergraduate level of biology is essential and participants should have a basic understanding of UNIX, programming and running simple scripts (such as python).
Syllabus, Tools and Resources
During this workshop you will learn about:
- Approaches in computational drug discovery
- EMBL-EBI chemical biology resources
- PDBe for structural models
- ZINC purchasable compound database
- canSAR drug discovery platform
For a basic introduction to the Unix environment, visit: www.ee.surrey.ac.uk/Teaching/Unix
After this workshop you should be able to:
- Access publicly available chemical biology databases
- Define strategies for identifying and selecting bioactive molecules for screening
- Apply computational chemistry and biology tools for compound design and target evaluation
- Develop strategies for drug reuse and repositioning
|Day 1 - Monday 17 November 2014|
|12:00-13:00||Arrival, registration and Lunch (Wellcome Trust Conference Centre)|
|13:00-14:00||Welcome, introductions and expectations||Tom Hancocks, EMBL-EBI|
|14:00-15:00||Perspectives and Challenges for Drug Discovery||John Overington, EMBL-EBI|
|15:30-16:30||Special lecture||Darren Green, GSK|
|16:30-17:30||Special Lecture||Thomas Spangenberg, MMV|
|17:30-19:00||Cheese and Wine reception|
|19:00||Dinner and cash bar|
|Day 2 - Tuesday 18 November 2014|
|09:00-09:45||Introduction to Bioinformatics||Bissan Al-Lazikani, ICR|
|09:45-10:45||Use of Genome Wide Association Studies (GWAS) for Target Identification and Validation||Aroon Hingorani, University College, London|
|11:15-11:45||Target Identification hands-on (part 1)|
|11:45-12:30||Druggable Genome||Anna Gaulton, EMBL-EBI|
|14:00-15:00||Target Identification hands-on (part 2)|
|15:30-17:30||canSAR and CASE study||Bissan Al-Lazikani, ICR|
|17:30-18:30||Special Lecture - Colloidal aggregation remains a huge problem. Coping strategies||John Irwin, University of Toronto|
|18:30||End of day|
|Day 3 - Wednesday 19 November 2014|
|09:00-10:30||Overview of Ligand and structure-based drug design||Val Gillet, University of Sheffield|
|11:00-12:30||Open Access Databases for Drug Discovery (talk and hands-on)||Anne Hersey, EMBL-EBI|
|13:30-14:30||myChEMBL Resources||George Papadatos, EMBL-EBI|
|14:30-15:00||Chemical Patent Resources||George Papadatos, EMBL-EBI|
|15:30-16:30||Cross-referencing Chemical Structures||Jon Chambers, EMBL-EBI|
|16:30-18:30||ZINC purchasable compound databases (talk and hands on)||John Irwin, University of Toronto|
|18:30||End of day|
|Day 4 - Thursday 20 November 2014|
|09:00-10:30||Methods in Chemoinformatics||Nathan Brown, ICR|
|10:30-11:00||Open-source Chemoinformatics software||Nathan Brown, ICR|
|11:30-12:00||Introduction to KNIME||Francis Atkinson, EMBL-EBI|
|13:30-14:30||KNIME practical: Ligand-based drug design||George Papadatos & Francis Atkinson, EMBL-EBI|
|14:30-15:30||KNIME practical: Ligand-based drug design (contd)||George Papadatos & Francis Atkinson, EMBL-EBI|
|16:00-17:30||Choosing and Validating Protein Models||John Berrisford, EMBL-EBI|
|18:30||End of day|
|Day 5 - Friday 21 November 2014|
|09:00-09:30||Chemogenomics approaches to mode of action analysis||Grace Mugumbate, EMBL-EBI|
|09:30-10:00||Chemogenomics approaches to compound design||Gerard van Westen, EMBL-EBI|
|10:00-10:30||Strategies for Drug Reuse and Repositioning||John Overington, EMBL-EBI|
|11:00-12:00||Drug reuse (practical)||John Overington, EMBL-EBI|
|12:00-12:30||Closing discussion and feedback||Tom Hancocks, EMBL-EBI|
|13:30||End of course|
Course slides can be downloaded here:
Registration with Single Accommodation
For the duration of the Joint EMBL-EBI/Wellcome Trust Computational Drug Discovery workshop, accommodation, catering, and tutoring are included in the registration fee. The registration fee will be requested at the time of confirmation of your acceptance.
Accommodation will be onsite, at The Wellcome Trust Conference Centre, Hinxton, Cambridge, for the nights of 17, 18, 19 and 20 November 2014.
Application deadline: 1 August 2014
Places on this workshop are limited to 30 and will be awarded on merit. You will be required to complete an online application form when registering.
You will be asked to complete the following information:
- Qualifications & justification for attendance
- Any relevant publications
- A scientific outline of your current research project
- Details of your supervisor. Your supervisor will then receive an e-mail requesting a supporting statement to complete your application.
Please note: Applications cannot be considered without a supervisor's supporting statement. Please notify your supervisor that they will receive an e-mail from the Wellcome Trust asking them to complete your application by submitting a supporting statement.
The selection process will take place by 7 September 2014.
A limited number of registration bursaries are available for Phd Students to attend this workshop (up to 50% of the registration fee) from the Wellcome Trust Scientific Conferences. To apply please contact Lucy Criddle on email@example.com
If you require a letter of acceptance in order to obtain a travel Visa please e-mail firstname.lastname@example.org This can only be provided once the registration fee has been received.
Workshop organiser contact details:
Direct dial: +44 (0) 1223 495004
Fax: +44 (0) 1223 495023