Molecular Networks GmbH - Inspiring Chemical Discovery


Newsletter, July 2008

Today, Molecular Networks announces the release of

  ADRIANA.Code Version 2.2

for the calculation of a series of molecular descriptors that encode physicochemical, topological, geometrical and surface properties of chemical compounds.

Several new features and improvements have been implemented in version 2.2 in order to extend the functionality, the usability and the range of application of ADRIANA.Code.

Extended range of application
    ADRIANA.Code can now calculate descriptors for charged molecules. Especially, the algorithms for the calculation of atom charges and electronegativities were newly parametrized to process charged species.
New global molecular descriptors
  • Number of rotatable bonds
  • Number of Lipinski Rule-of-5 violations
  • Number of extented Lipinski Rule-of-5 violations
  • Number of atoms
  • Number of tetrahedral stereocenters
  • Hendrickson molecular complexity
  • Gasteiger-Jochum ring complexity
 New category of size- and shape-related descriptors
  • Molecular diameter
  • Principle moment of inertia of the first, second and third principle molecule axis
  • Molecular span
  • Molecular radius of gyration
  • Molecular eccentricity
  • Molecular asphericity

Further Information
  • Product Details: Please refer to the ADRIANA.Code product page on the web site of Molecular Networks contact us at info|at|molecular-networks.com.
  • Versions: ADRIANA.Code is available as GUI version and as XT version (GUI and batch mode version). In addition, components for SciTegic® Pipeline Pilot™ are available.
  • Evaluation: Interested parties are invited to download a 30 days evaluation copy of ADRIANA.Code from the Download Area on the web server of Molecular Networks.

Molecular Networks GmbH Computerchemie - Erlangen - Germany
www.molecular-networks.com - info|at|molecular-networks.com

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