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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. > GET A LICENSE |
Physico-chemical properties prediction integrated within your Mnova application |
PhysChem
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A new proprietary fragmentation method and statistical validation to derive explanatory and predictive QSPR models. Obtain a wide range of physic-chemical property predictions for your studies all within your Mnova application. Includes model building capabilities! If you have data of a particular property you are interested in, we can build a model for you. Clear warning messages when the prediction is outside of the predictive model. Display the atom by atom contribution to each of the properties in a simple manner. |
PhysChem
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.
| logP | logS | logD |
| Molecular Volume | Abraham A | |
| Contact Surface Polar HBD | Abraham B | |
| Contact Surface Polar HBA | Abraham E | |
| Contact Surface Neutral | Abraham S | |
| Contact Surface Total | 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 for each of the 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
Please contact us if you are intersted in any of these properties.
PhysChem
The basic package (public price) is included with the standard Mnova PhysChem license and includes the following properties:
| logP | logS | logD |
| Molecular Volume | Abraham A | |
| Contact Surface Polar HBD | Abraham B | |
| Contact Surface Polar HBA | Abraham E | |
| Contact Surface Neutral | Abraham S | |
| Contact Surface Total | Abraham V | |
| Boiling Point | ||
| Henry’s Law Constant | ||
| Hydroxy Radical Attack | ||
| Melting Point | ||
| Vapor Pressure |
The ‘Special’ properties package (separate license for each of the properties) includes the following ones:
• 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
PhysChem Academic, Government & Industrial
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PhysChem
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