Molecular Networks GmbH - Inspiring Chemical Discovery



Newsletter
February 2006

Release of ADRIANA.Code Version 2.0


Today, Molecular Networks announces the release of version 2.0 of ADRIANA.Code, a software package for the calculation of a series of molecular descriptors that encode physicochemical, topological, geometrical and surface properties of chemical compounds.

Several new features have been implemented in order to improve the functionality and the usability of ADRIANA.Code. The following are brief descriptions of the most significant improvements and new features.

New Molecular Descriptors
  • Octanol/water partition coefficient of molecules (logP, based on the XlogP approach)
  • Aqueous solubility of molecules (logS)
  • Autocorrelation that simultaneously encodes the 3D structure and a variety of user-controllable physicochemical atom pair properties
  • Autocorrelation of the molecular hydrophobicity potential (surface property)
 New Input and Output Features
  • Support of MDL SDFiles as output file format
  • Copying of properties, data and meta data information that is provided in the input file to output files
  • Interface to the well-known molecule editor JME Classic
 General New Features
  • Improved control of the performance by specific global and project related settings
  • Native x86 64bit Linux version
  • Optimized version for batch mode execution

Further Information
  • Product Details: Please refer to the ADRIANA.Code product page on Molecular Networks' web site for more details or directly contact Christof H. Schwab at Molecular Networks.
  • Versions: ADRIANA.Code is available as Professional version (GUI version) and as XT version (GUI and batch mode execution enabled).
  • Evaluation: Interested parties are invited to download an evaluation copy of ADRIANA.Code from Molecular Networks' web server in the Download Area and to test it free of charge for a period of 30 days.


Molecular Networks GmbH Computerchemie - Erlangen - Germany
http://www.mol-net.com - info|at|mol-net.com

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