- Can I evaluate Mnova PhysChem? And 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 two 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 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.