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ADMEWORKS ModelBuilder - Release Notes

ADMEWORKS ModelBuilder 7.6

  • New filter options available in 'Extract Substructures' feature.

  • SubstructureSearch support for halogens, non-metals, etc.

  • New implementation of existed descriptors: DMFRAG, CTYPE, DEDGE, DFLEX, DKAPPA, DMALP, DMCHI, DMCON, DMGEO, DMOMI, DPEND, ECCEN, SAVOL.

  • New Descriptors: HBOND (Hydrogen bonds), ESTAT (Electrotopological State Indices), AUTOCOR (AutoCorrelation).

ADMEWORKS ModelBuilder 6.0

  • Multi-core CPU support: Takes advantage of the multi-cores to speed up calculations of descriptors and analyses.

  • Improvement of the Model Wizard: New criteria to ease ranking of models automatically created by Model Wizard.

  • Support Vector Regression Feature Selection: New Feature Selection method to support quantitative data analysis.

  • Improvement of Wash molecules: Repairs molecules to be readable by ModelBuilder descriptor generators.

  • Improvement of Graph functions: Improvements in dendrograms and class division graphs for better analysis of the samples.

ADMEWORKS ModelBuilder 5.0

ADMEWORKS ModelBuilder 4.5

  • New SVM regression model.

  • Automatic generation of substructures from training set for use in Substructure Descriptors set.

ADMEWORKS ModelBuilder 4.0

  • ModelWizard - a tool for the quick, automated creation of classification and regression models.

  • “Wash molecules” - option used for repairing/removing bad or incompatible structures.

  • New combined substructure descriptors.

  • Permanent CORINA library.

ADMEWORKS ModelBuilder 3.1