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Validated and quantitative structure-property prediction with Mnova PhysChem

This plugin 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.

Download Mnova for a 45-Day Free Trial on Mnova PhysChem

PhysChem

Benefits

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 for each of the properties in a simple manner.

PhysChem

Features

A wide range of 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

Automatic optimization

Would you like us to do some automatic optimization of a particular physico-chemical property?

You just need to Contact us If you have data of a property you are interested in.

Then we can include it and build 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 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 interested in any of these properties.

PhysChem

Videos

Help & Resources

Starting guide

PhysChem - Starting guide Mnova PhysChem – FAQ’s

Resources

Mnova PhysChem - starting guide PR - Origenis GmbH and Mestrelab Research S.L. Collaboration, 2015

Videos

Mnova PhysChem - getting started
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