Dear Reader,

In this newsletter you can read about the latest release of Molegro Data Modeller, version 2.0 (released January 16th, 2009). This major update introduced several new features:

Chemistry module. MDM is now able to show 2D depictions of molecules - a much requested feature! Molecules may be imported in SDF format or as SMILES strings. If no coordinates are present, MDM generates coordinates using its internal 2D Layout engine. Molecules may be depicted inside the spreadsheet cells or in a separate grid window. It is also possible to visualize the molecules directly in the 2D plotter and optionally cluster overlapping molecules.

Classification models. MDM now supports the following multi-class classification models: K-Nearest Neighbor and Support Vector Machines with Linear, Radial, Sigmoid, and Polynomial kernel functions. The classification models support automatic optimization of model parameters and feature selection.

Optionally the models can estimate the probability of belonging to each of the possible classes: by visualizing these estimates in the high-dimensional visualization plotter, it becomes possible to see a more fuzzy view, where a sample can be located 'between' different classes. The image above shows an example of this.

Several other new features were also added: A new bivariate analysis dialog for analyzing classification results (confusion matrix, precision/recall, F-measure, and several other measures), a new threshold-based clustering method, and a cross-term generator for creating new columns by multiplying/squaring existing columns.

If you haven't done it already, be sure to download the latest version of Molegro Data Modeller (requires login) or request a trial.

Help us improve our products

We are always interested in feedback. If you do have something you would like to see integrated in one of our products, please email me: mhc@molego.com

Best regards,
Mikael Hvidtfeldt Christensen,
Head of Development,
Molegro.

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