Molecular descriptors reversible decoding

Spectrum-like descriptors give information about molecular size and are dependent on molecule alignment, i.e. on the two perpendicular circles onto which the atom projections fall. From - variable selection, partial -> reversible decoding can also be performed. 

Reversible decoding is of great importance, since once a SRC model is established optimal values of the response can be chosen and values of the model molecular descriptors calculated by using the estimated SRC model. Then the possible molecular structures corresponding to the optimized descriptor values can be designed (and synthesized). This last operation is a troublesome task as the model molecular descriptors are not simple and easily interpretable. 

Reversible Decoding is a desired property of a molecular descriptor to mathematically decode it to obtain the underlying chemical structure or the properties that have been used to calculate the descriptor. 

Another relevant aspect in structure/response correlations is the ability to obtain information about molecular structure from QSAR/QSPR models. In particular, the term reversible decoding (or inverse QSAR) denotes any procedure capable to reconstruct the molecular structure or fragment starting from molecular descriptor values, that is, once molecular... 

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