ACD/PhysChem Accuracy Extender (Solubility Module)

Two types of solubility training are introduced in version 9.0:

1. Training with the experimental solubility values from a user's database
2. Expert algorithm enhancement with ACD/PhysChem Accuracy Extender (Solubility Module)

ACD/PhysChem Accuracy Extender is an advanced training module of ACD/Solubility DB that offers expert users an ability to add new increments (fragments) to the existing prediction model, in order to increase accuracy of solubility predictions for specific classes of organic compounds. Structures from the ACD/ChemSketch window or an SDfile and their experimental solubility values are included in calculations to evaluate the existence of new structural fragments with their solubility increments. Additional increments are then combined with the ACD/Labs internal pool of experimental values to augment solubility predictions. Experimental solubility values are accepted in 61 different units of measurement, from "grams per liter" to "mole fraction". ACD/PhysChem Accuracy Extender offers a Wizard to help users build new increment datasets and evaluate the results.

The LogP module of ACD/PhysChem Accuracy Extender is also available to ACD/Solubility DB users so that they can train the underlying logP and logD prediction algorithms with the experimental values obtained for the representative chemical structures of a novel chemical class of their interest.