What advantages does QikProp have over other Quantitative Structure-Activity Relationships (QSAR) and fragment-based property prediction methods?
Since QikProp requires only a small number of descriptors, and the requisite descriptors are physically meaningful and easy to understand, the likelihood of significant error is lower than with other methods. Additionally, any neutral molecule with PM3 parameters can be treated because QikProp predictions are not dependent on fragment parameter availability. Finally, QikProp descriptors provide a guide for fine-tuning properties via drug candidate structure modification.
