HQSAR Analysis for Photobacterium Phosphoreum Toxicity of Selected Substituted Benzenes
Bin Wang · Journal of Guilin University of Technology · 2007
A set of toxicity data of 47 hetero-substituted benzenes to photobacterium phosphoreum are analyzed by holographic quantitative structure-activity relationship(HQSAR) approach.The cross-validated result is Q2=0.904.Molecular hologram representations encode implicit information relevant to receptor-ligand interactions.The complex inter-relationships between elements of simple molecular fragment representations may be capable of encoding subtle molecular structural properties.This representation has better structure-activity models than traditional physicochemical representations and other fragment-based representations of lower order.