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What kind of molecular descriptors are used?

Tuesday, 29 September 2009 21:11
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The QSAR models are based on chemically meaningful descriptors to provide guidance regarding the effects of chemical modifications on the predicted property. 1D and 2D descriptors such as molecular weight, volume, lipophilicity terms, count of atoms and count of fragments are used in all models. 3D descriptors are not used in the current model suite. Due to the additional computational cost they would incur, they would only be included when they offered a significant improvement in the accuracy of the model.

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