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.
An updated VolSurf+ package is immediately available for download. Several minor problems were found and fixed, so it is a recommended upgrade for all users.
Get it from the project page.
We are proud to announce the immediate availability of the next major release of our pKa modelling software, MoKa 1.1, featuring:
- New and improved pKa prediction models
- Improved tautomers enumeration code, with abundance estimation
- LogP and LogD calculation including:
- LogD calculation with user defined LogP values
- LogP calculation with user defined LogD value
- Improved 2D structure layout
- Interactive 2D structure editing
- Rename structures by SD attribute
- Improved mol2 parsing
Improved robustness, ease of use, and integration with Accelrys’ Pipeline Pilot complete the feature set.
Download MoKa now!
Use predictive ADME more effectively in lead identification and optimization. Calculate over 100 GRID-based ADME relevant descriptors to prioritize hits, create and explore models, and interactively optimize compounds in ADME space using created or provided libraries.
VolSurf+ is a completely re-architected solution based on the popular VolSurf 4, with improved usability and data handling, as well as new descriptors and analyses.
Multi-platform support enables computational and medicinal chemists to work together more effectively, and three task-based interfaces are now provided to help support this: VolSurf+ Selector enables the virtual screening of compounds using ADME relevant descriptors, VolSurf+ Modeller enables the detailed modelling of physicochemical properties through a range of statistical analyses and graphs, and VolSurf+ Designer allows the interactive design of compounds with simultaneous projection in multiple models.
Optimize metabolic stability earlier in lead optimization in tandem with potency and selectivity. Find alternative modification sites to reduce the risk of creating toxic CYP inhibitors. Predict metabolite profiles to speed up experimental analysis.
Using GRID Molecular Interaction Fields for spatial recognition, alongside chemical reactivity and reaction mechanism propensity, MetaSite is training-set independent leading to robust predictivity (about 85% accuracy).
MetaSite is the only software generated using data from the human CYP consortium initiative led by Molecular Discovery.
Seven pharmaceutical companies (Accelera, AstraZeneca, Novartis, Pfizer, Sanofi-Aventis, Servier, and Solvay Pharmaceuticals) have already signed up to participate in a consortium led by Molecular Discovery, aimed at generating comprehensive experimental data for human CYP metabolism and developing predictive in silico models.
