New trends in (Q)SAR modeling with topological indices.
James Devillers · PubMed · 2000
Topological indices are mathematical entities allowing encoding of structures of molecules. The general principle of their calculation is briefly presented and some recent studies dealing with their use in SAR and QSAR are reviewed. No attempt is made to present the topological indices as a panacea for describing molecules; the goal is only to stress that their proper use yields valuable modeling results.