Molecular Discovery VolSurf Plus v1.0.4
Molecular Discovery VolSurf Plus v1.0.4 | 42 MB
The pharmacokinetic behaviour of compounds is linked to their efficacy and thus is critical for drug discovery Understanding how to optimise compounds according to multiple simultaneous criteria is a great advantage in focusing design efforts VolSurf+ creates 128 molecular descriptors from 3D Molecular Interaction Fields (MIFs) produced by our
software GRID, which are particularly relevant to ADME prediction and are also simple to interpret. One example would be the interaction energy moment descriptor between
hydrophobic and hydrophilic regions, which is important for membrane permeability prediction. These can then be used with provided chemometric tools to build statistical models VolSurf+ also comes with a number of models that we have developed using both public and pharmaceutical data including passive intestinal absorption, blood-brain
barrier permeation, solubility, protein binding, volume of distribution, and metabolic stability
I N S T A L L
1) Unpack and install
2) Run the application after installing and it will
give you a string with which to generate your license
3) Paste the string into the license generator and
select the installation directory for VolSurf Plus
4) Enjoy this release!
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http://hotfile.com/dl/45587307...ery.VolSurf.Plus.v1.0.rar.html
Download from Rapidshare
http://rapidshare.com/files/39...iscovery.VolSurf.Plus.v1.0.rar