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.

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

Consolidated models for chemists in the drug discovery space and beyond.

  • 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 NMR 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

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 HBAContact 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

Phys-Chem Property Automatic Optimisation

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.