engleski

QSAR – theory and application

The model development process on large data sets is complicated because multiple time-consuming data processing steps. The main steps of a QSPR/QSAR study are presented here. A typical steps for the model building involves the preparation of a training set, the generation of 3D structures for compounds in the training set, quantum chemical calculations, the calculation of molecular descriptors, and finally the QSPR/QSAR model building.

QSAR study; molecular modeling; 3D structures; molecular descriptors

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