Holographic QSAR of Benzodiazepines
David Alan Winkler, Frank R. Burden · Quantitative Structure-Activity Relationships · 1998
We have used a new molecular representation, the molecular hologram, to generate QSAR models for a set of benzodiazepines active at the GABAA receptor. This new representation is shown to yield superior structure-activity models than traditional physicochemical representations and other fragment-based representations of lower order. The quality of the model increases as the size of fragments, and fragment complexity, increases. Molecular hologram representations encode implicit information relevant to receptor--ligand interactions. It appears that the complex inter-relationships between elements of simple molecular fragment representations may be capable of encoding subtle molecular structural properties.