Validated and quantitative structure-property prediction now integrated in Mnova!
This collaboration with Origenis GmbH has exploited the combination of Mestrelab’s large user base and track record of developing highly popular and widely adopted scientific software tools and of Origenis’ know how and excellence in drug design to predict structural properties.
Can I evaluate Mnova PhysChem? How?
YES, at the moment you can evaluate Mnova PhysChem for 7 days. Please contact us if you wish to request an evaluation license
Do the different modules need a different license?
Yes, they do. Mnova PhysChem license includes common properties (See list of properties in Q- “What’s the difference between the two Mnova PhysChem modules?”. If you are interested in any of the ‘special’ properties, you will have to purchase a separate license to run their predictions.
Do I need to purchase Mnova NMR or Mnova MS basic plugins to run these predictions?
No, you do not need to purchase another plugin in order to run Mnova PhysChem. You just need to install Mnova in your computer. Also the molecular editor must be active but if you don’t disable it, it is active by default.
Which version of Mnova software do I need to use for Mnova PhysChem?
The full product has been packaged for Mnova v.12.
Can I ‘train’ these predictions with my own experimental data?
No, but this will be available in future releases. What we can do is ‘automatic optimization’ for a selected property. Talk to us if you would like to send us some of your data. We can include it and optimise a model for you. We can also create specific predictive models, just for you or your organisation.
What’s the difference between the two Mnova PhysChem modules?
The basic package (public price) is included with the standard Mnova PhysChem license and includes the following properties:
• Molecular Volume
• Contact Surface Polar HBD
• Contact Surface Polar HBA
• Contact Surface Neutral
• Contact Surface Total
• Abraham A
• Abraham B
• Abraham E
• Abraham S
• Abraham V
• Boiling Point
• Henry’s Law Constant
• Hydroxy Radical Attack
• Melting Point
• Vapor Pressure
The ‘Special’ properties package (separate license) includes the following properties:
• Blood-Brain-Partition Coefficient
• Free Brain Fraction
• Human Serum Albumin Affinity Constant
• Alpha Acid Glycoprotein Affinity Constant
• Membrane Affinity Constant
• Per cent Plasma Protein Binding
• Free Plasma Fraction
What sort of engine/method is behind these predictions?
Mestrelab Research in collaboration with Origenis GmbH developed a new proprietary fragmentation method and statistical validation to derive explanatory and predictive QSPR models.
Download & Install Mnova
Physchem is a plugin integrated in Mnova. No extra installer is required.
Open Mnova and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.
Fill in the form to receive your trial license via e-mail.
Physico-chemical properties prediction integrated within your Mnova application
Academic, Government & Industrial
COMMON STRUCTURAL PROPERTIES
The German Biotechnology company Origenis GmbH entered into a collaboration to jointly develop a set of physic-chemical property prediction plugins for Mestrelab’s software products.
- Molecular Volume
- Contact Surface Polar HBD
- Contact Surface Polar HBA
- Contact Surface Neutral
- Contact Surface Total
- Abraham A
- Abraham B
- Abraham E
- Abraham S
- Abraham V
- Boiling Point
- Henry’s Law Constant
- Hydroxy Radical Attack
- Melting Point
- Vapor Pressure
Talk to any of us if you would like to send us some of your data. We can include it and optimise a model for you.
This is the list of what we called ‘Special’ properties for which you will need to request a separate license.
- Blood-Brain-Partition Coefficient
- Free Brain Fraction
- Human Serum Albumin Affinity Constant
- Alpha Acid Glycoprotein Affinity Constant
- Membrane Affinity Constant
- Per cent Plasma Protein Binding
- Free Plasma Fraction
Please contact us if you are intersted in any of these properties.