Symposium on in silico prediction of site-of-metabolism

Date/time: August 20, 2012, at 13.00-17.00
Location: Scheelerummet, BMC, Uppsala
Registration: ola.spjuth@farmbio.uu.se (free of charge)

The cytochrome P450 enzyme family is the major contributor to phase I metabolism, accounting for 75% of the metabolism of marketed drugs. Site-of-metabolism prediction aims at pinpointing the sites in a molecule that are most liable to metabolism, providing decision support in the drug discovery process.
This symposium will feature presentations with focus on current methods and tools for predicting site-of-metabolism, but also to present current research and the latest results. A secondary focus of the symposium is to plan for an open database for site-of-metabolism, a new project with the aim to establish a public repository and web portal where data on site-of-metabolism can be made accessible for the public and improve prediction models and tools.
This part of the symposium will be an open discussion where we will present our plans and hope to get valuable feedback on what data should be stored in order to maximize usefulness of the research infrastructure.

Preliminary agenda

13:00 Ola Spjuth, Uppsala University and Science for Life Laboratory: Welcome
13:10 Patrik Rydberg, University of Copenhagen: Introduction to site-of-metabolism
13:40 Patrik Rydberg, University of Copenhagen: SMARTCyp – a tool for P450 site-of-metabolism prediction
14:00 Ola Spjuth, Uppsala University and Science for Life Laboratory: The use of MetaPrint2D and Bioclipse for site-of-metabolism prediction
14:20 Johannes Kirchmair and Lora Mak, University of Cambridge: Metabolism and Transport of Small Molecules Data, Data Mining and Modelling
14:40 Nina Jeliazkova, Ideaconsult Ltd, Bulgaria: The AMBIT cheminformatics tools for data and predictions
15:00 Coffee
15:15 Open discussion: Towards an open repository for site-of-metabolism data
17:00 Symposium ends

Welcome!
Ola Spjuth, Patrik Rydberg, and Nina Jeliazkova