Neu in ADMEWORKS ModelBuilder und ADMEWORKS Predictor

Hier sind die jeweiligen Neuerungen der ADMEWORKS ModelBuilder und ADMEWORKS Predictor Versionen aufgelistet.

ModelBuilder 7.0

  • 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).

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.

ModelBuilder 5.0

  • Particle Swarm Optimization.
  • MO-G descriptors.
  • All quantitative models (including PLS and RSVM) display not only R2 but also RMSE values.

Predictor 6.0

  • Display of Prediction Reliability: Based on statistical similarity of the predicted compound with the training set of the model.
  • Reporting Functionality: Predictor results and their corresponding details can be exported to a PDF file.
  • Display of Actual Experimental Value: Predictor has the option to display the actual experimental values, instead of predicted values, if they are available in the training set of the models.

Predictor 5.0

  • New Look-and-Feel: Faster and more convenient GUI based on AJAX technologies.
  • Support for MO-G descriptors: MO-G is a general-purpose semi-empirical molecular orbital library developed by Fujitsu for the study of chemical structures and reactions. The semi-empirical Hamiltonians MNDO, AM1, PM3 and PM5 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with respect to molecular geometry.
  • Copy&Paste from ChemDraw (Pro and Ultra only) to Molecular Editor.

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