Autocorrelation Descriptors for Modeling (Eco)Toxicological Endpoints
James Devillers · 2000
The autocorrelation method allows to derive molecular descriptors encoding various physicochemical properties from the molecular graphs of the organic chemicals. The principles of this technique are widely explained and the heuristic potency of this approach in toxicology modeling is clearly demonstrated through a case study dealing with the design of a model allowing the simulation of the ecotoxicological behavior of Vibrio Jischeri with the Microtox® test.