PhysChem

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.

PhysChem Video

Getting started

PhysChem

FAQ

YES, at the moment you can evaluate Mnova PhysChem for 7 days. Please contact us if you wish to request an evaluation 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.

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.

The full product has been packaged for Mnova v.12.

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.

The basic package (public price) is included with the standard Mnova PhysChem license and includes the following properties:

• logP
• Molecular Volume
• Contact Surface Polar HBD
• Contact Surface Polar HBA
• Contact Surface Neutral
• Contact Surface Total
• logS
• Abraham A
• Abraham B
• Abraham E
• Abraham S
• Abraham V
• Boiling Point
• Henry’s Law Constant
• Hydroxy Radical Attack
• Melting Point
• Vapor Pressure
• logD

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

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

product_icon_download 1. Download

Physchem is a plugin integrated in Mnova. No extra installer is required.

product_icon_install 2. Installation

Open Mnova and go to ‘Help/Get-Install Licenses’. Select ‘Evaluate’.

product_icon_license 3. License

Fill in the form to receive your trial license via e-mail.

PhysChem

Highlights

  • 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.

Academic, Government & Industrial

Markets

  • Medicinal chemistry

  • Environmental

  • ADME

  • Cosmetic

  • Chemical

  • Many more…

PhysChem

Features

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.

  • logP
  • Molecular Volume
  • Contact Surface Polar HBD
  • Contact Surface Polar HBA
  • Contact Surface Neutral
  • Contact Surface Total
  • logS
  • Abraham A
  • Abraham B
  • Abraham E
  • Abraham S
  • Abraham V
  • Boiling Point
  • Henry’s Law Constant
  • Hydroxy Radical Attack
  • Melting Point
  • Vapor Pressure
  • logD
Mnova-PhysChem-NEW-feature-b

AUTOMATIC OPTIMIZATION

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.

‘SPECIAL’ PROPERTIES

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.