Location: Montelino (Italy)

Start date: May 14, 2018

End date: May 16, 2018

Molecular Discovery is organizing a Training at the Molecular Discovery Headquarters in Montelino (Italy) on the 14th-16th of May 2018. The aim of the training will be the “Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists”. The Training will be divided in two parts depending on the interest: The first part will be focused on the processing of the metabolism data for small molecules and peptides and will be done on the 14th – 15th of May 2018. While the second part will be dedicated to the use of the data in drug discovery, how to design compounds, computational tools to mine the information. This second part will be done on the 15-16th of May 2018.

Agenda for the training: Use of Webmetabase in Drug Discovery for both Met ID specialist and chemists

Day 1: 14th of May 2018.

This day is more dedicated to Met ID expert/Pharmacokinetic representative in project with or without experience in MetaSite. The tutorials are extensive and there will be examples for everyone.

13:00-14:00: MetaSite theoretical presentation (Coffee break included at 14:00 approx)

14:30-17:00: MetaSite hands on sessions: (Coffee break included at 15:30 approx)

• SoM prediction
• 32D
• Metadesign
• Metabolite prediction
• Automatic validation
• Using your own CYPs

Day 2: 15th of May 2018.

This day is more dedicated to Met ID expert with or without experience in MassMetaSite/Webmetabase. The tutorials are extensive and there will be examples for everyone

8:00-9:00: Mass-MetaSite/WebMetabase the tandem team for Met ID for small molecule and peptide

9:00-13:00: Mass-MetaSite/WebMetabase hands on sessions: (Coffee break included at 11:00 approx.)

• Protocol definition
• Batch processor
• Calibration lines

13:00:14:00: Lunch

14:00-15:00: WebMetabase: Approval process and analysis tools

15:00-17:00: WebMetabase hands on session II: (Coffee break included at 16:00 approx.)

• Approval process:
  • • Manual Fragment edition
    • Chromatogram browser
    • Manual Markush
    • Déjà vu.
• Workflows:
  • • Kinetic analysis. Soft Spot
    • GSH
    • Met ID
    • Cytochrome Reaction Phenotyping
• Import/Export database
• Importing from other sources

Day 3: 16th of May 2018

This second day is dedicated to Met ID expert, data consumers (computation/medicinal chemist) and drug designers in general with or without experience in the WebMetabase tools. The tutorials are extensive and there will be examples for everyone

8:00-9:00: WebMetabase: Approval process and analysis tools.

9:00-13:00: Analysis tools for a Single experiment:

• MetaDesign.
• Pathway analysis
• 32D
• Reporting system
• Unique Met ID
• Export sdf
• External predictions

13:00-14:00: Lunch

14:00-15:00: Analysis tools for multiple experiments –

• Review Tool
• Comparing Metabolite identification schema for con-generic series of compounds: SMRt: Structure Metabolism Relationship table
• Comparing Metabolites from different experiments and the same compound:
  • • Cluster View
    • Comparator
• Unmasking the structural factors that affects metabolism: Fragment Analysis
• Analysis on how the different experiment (in-vivo vs in-vitro / Human vs Rat hepatocytes): Business intelligent tool
• Prediction of the Site of Cleavage:
  • • Peptides SoC frequency analysis
    • SoC prediction tool
• How kinetic data can help in unrevealing the metabolic pathway

You can sign up for one, two or the three days of the training and the price would be 250 $ for one day and 500$ for the 3 days and it will be include lunch and coffee breaks. In order to do the training a computer is needed. If you are unable to bring your own we can rent one for the training at a cost of 100 $/day.

If you would like to register write an e-mail to ismael@moldiscovery.com indicating the number of people and the sessions you would like to participate.