Ambit-GCM: An Open-source Software Tool for Group Contribution Modelling.

Ambit-GCM is a new software tool for group contribution modelling (GCM), developed as a part of the chemoinformatics platform AMBIT. It is an open-source tool distributed under LGPL license, written in Java and based on the Chemistry Development Kit. Ambit-GCM provides an environment for creating models of molecular properties using additive schemes of zero, first or second orders.

Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction.

QSAR regression models of the toxicity of triazoles and benzotriazoles ([B]TAZs) to an alga (Pseudokirchneriella subcapitata), Daphnia magna and a fish (Onchorhynchus mykiss), were developed by five partners in the FP7-EU Project, CADASTER. The models were developed by different methods - Ordinary Least Squares (OLS), Partial Least Squares (PLS), Bayesian regularised regression and Associative Neural Network (ASNN) - by using various molecular descriptors (DRAGON, PaDEL-Descriptor and QSPR-THESAURUS web). In addition, different procedures were used for variable selection, validation and applicability domain inspection.

CADASTER QSPR Models for Predictions of Melting and Boiling Points of Perfluorinated Chemicals.

Quantitative structure property relationship (QSPR) studies on per- and polyfluorinated chemicals (PFCs) on melting point (MP) and boiling point (BP) are presented. The training and prediction chemicals used for developing and validating the models were selected from Syracuse PhysProp database and literatures. The available experimental data sets were split in two different ways: a) random selection on response value, and b) structural similarity verified by self-organizing-map (SOM), in order to propose reliable predictive models, developed only on the training sets and externally verified on the prediction sets.