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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.

 

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Physico-chemical properties prediction integrated within your Mnova application

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.

PhysChem

Features

  • 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

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 ‘a(chǎn)utomatic 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 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

         Mestrelab Research in collaboration with Origenis GmbH developed a new proprietary fragmentation method and statistical validation to derive explanatory and predictive QSPR models.

PhysChem

Academic, Government & Industrial

  •      ✯ Medicinal chemistry
  •      ✯ Environmental
  •      ✯ ADME
  •      ✯ Cosmetic
  •      ✯ Chemical
  •      ✯ more…

PhysChem

Contact us

    ✈:No. 377, Nanjing Road, Shibei District, Qingdao, Shandong

    ☏:0532-83818797 / 18561885100

    ✉:changzhu_ ji@tlwb.com.cn

          shuochao_dai@tlwb.com.cn

          support@tlwb.com.cn

 

Learn more

Mnova Combos allow you to enjoy several Mnova plugins at the same time while you get important savings!

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