Grid Cell Occupancy Descriptors GCODs

Another way to form a VHTS from several 4D-QSAR models is to use all the distinct grid cell occupancy descriptors (GCODs) and the bioactivity (AG) values of the training set. This simple method of constructing a VHTS-QSAR model is likely to suffer from overfitting the data, but is useful in a VHTS... 

The normalized occupancy of each grid cell by each IPE type over the CEP of each molecule, for a given alignment, constitutes a unique set of molecular descriptors referred to as Grid Cell Occupancy Descriptors (GCODs). These descriptors were used directly to estimate QSAR models and indirectly in 4D-Molecular Similarity Analysis to generate a set of spectral indices. 

In 4D-Relative Molecular Similarity Analysis, to construct the MDDM for each pair of IPEs, the Grid Cdl Occupancy Descriptors (GCODs) need first to be calculated by performing a partial 4D-QSAR analysis. A GCOD is defined as the probability that a given IPE type will occupy a specific grid cell in a given molecule. 

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