ADRIANA.Code - Calculation of Molecular Descriptors

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Features & Functionality
User Interface
Screenshot
System Requirements
Additional Info
Evaluation Version

ADRIANA.Code comprises a unique combination of methods for calculating molecular structure descriptors on a sound geometric and physicochemical basis. These descriptors can be used for a wide range of applications in all areas of chemistry, in particular in drug design. Lead discovery and optimization, diversity assessment of compound libraries and prediction of ADME/Tox properties are some of the problems that have been addressed and successfully solved with descriptors from ADRIANA.Code.

In addition, the descriptors have been used to model chemical reactivity, the scope and limitation of chemical reactions and to simulate spectra for structure elucidation.

Features & Functionality

Features	Description
Input file format	MDL SDFile (incl. Molfile) Daylight SMILES CTX file
Output file format	MDL SDFile: calculated descriptor information is added at the end of each SDFile record in additional data fields CSV: comma separated file format for import into spreadsheets and other applications TSV: tab separated file format for import into spreadsheets and other applications SONNIA: tab separated file format for import into SONNIA
Descriptors	Physicochemical properties (global descriptors) including number of H bond acceptors and H bond donors, logP, logS, TPSA, molecular weight, dipole moment, polarizability, number of Lipinski Ro5 violations, ring and molecular complexity Shape- and size-related descriptors including molecular diameter, principal moments of inertia,molecular span, radius of gyration, molecular eccentricity and asphericity Autocorrelation of 2D interatomic distance distributions weighted by partial atom charges, electronegativities and polarizabilities Autocorrelation of 3D interatomic distance distributions weighted by partial atom charges, electronegativities and polarizabilities Radial distribution functions (RDF) of 3D interatomic distances weighted by partial atom charges, electronegativities and polarizabilities Autocorrelation of distances between surface points weighted by molecular electrostatic potential, hydrogen bonding potential and hydrophobicity potential
Speed and reliability	Handles properly any organic compound Processes a data set of 100,100 small to medium-sized molecules in 1.7 h on a 1.0 GHz workstation (all global descriptors, 62 ms/cpd, 99.8% conversion rate)