We are delighted to announce the first Mass-MetaSite user meeting. During a one day workshop users will present their results, comments and experiences accumulated in their first year of working with Mass-MetaSite. In addition new users will be trained and assisted by MD staff during a hands-on session, designed to show the different steps of the process. The specialised Molecular Discovery staff will be available to clarify and assist during all the training procedure.
Location: Frankfurt at The Squaire (http://www.thesquaire.com/en/)
Date: Friday 25th of November 2011
Agenda:
10:00-11:00: Introductory Seminar and welcome: Ismael Zamora: “Principles of Mass-MetaSite and MetaSite”.
11:00-12:00: Agilent ”The platform Agilent-QTOF”
12:00-13:00: Lunch
13:00-13:30: Andreas Brink from Roche: “Mass-MetaSite: A software tool to support metabolite identification in early drug discovery using QTof-MS accurate mass data.”
13:30-14:00: Marie Ahlström from AZ: “MassMetaSite speeding up the biotransformation input in drug design”.
14:00-14:30: Markus Trunzer from Novartis: “How to fix Metabolic Clearance in Drug Discovery”.
14:30-16:00: Hands on session on MassMetaSite
- Metabolite ID workflow: From raw data file to report
- Settings: how are they affecting my calculation?
16:00-17:00: Hands on session on WebMetabase
- Kinetic Workflow: From experiment definition to database
- Cytochrome Reaction Phenotyping
17:00-17:15: Closure
Contact person: blanca@leadmolecular.com, paolo@moldiscovery.com
Revolutionise your MetID process by implementing Mass-MetaSite; a new high-throughput, fully automated, and specific metabolite identification approach.From LC-MS/MS data acquisition to specific metabolite assignment, Mass-MetaSite reduces the currently complex and time-consuming interpretation of experimental data to just a few minutes, enabling your early-stage high-throughput MetID platform to become a reality.
A new Pentacle release is available. Version 1.0.6 fixes a small bug in the ASCII export procedure from some 2D scatter plots and introduces a more rational way of updating the 3D graphics when the user changes the selection of molecules or variables.
Version 1.0.6 output files are 100% backward compatible with 1.0.5.
Many thanks to Giuseppe Ermondi, Hugo G. Theran and Roy Vaz for the reports and useful suggestions
Build 3D QSAR models in minutes. Align structures automatically to aid 
model interpretation. Screen databases to find similar compounds.
Using GRID Molecular Interaction Fields, Pentacle calculates the unique alignment independent GRIND and GRIND2 descriptors, and supercedes the older Almond software. In combination with advanced chemometric tools, 3D QSAR models can be built and validated in a few minutes, allowing users to identify the most important moieties in the dataset.
Pentacle improves upon Almond in every way; the interface guides novices through the model building process while allowing experts the ability to fine-tune parameters, the AMANDA algorithm is an automatic and more representative sampling of the GRID MIFs, and the CLACC descriptor encoding guarantees that specific descriptors selected for each structure in a series are consistent, allowing structural alignment and better interpretation of the final model.
A new, improved, MetaSite package is immediately available for download. Some bugs were fixed in this release so we recommend this upgrade to all users.
