The concept of the generation of molecular structures directly from a QSAR equation using topological indices is presented. The equations relating the path counts to the graph atom degree counts is presented as a linkage in the flow of information. The multiple candidate molecules are derived from target indices using a quality QSAR equation. An example is developed to illustrate the process using molecular connectivity indices.
No takes yet. Share an insight, caveat, or question.
Kier et al. (1993) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: