Holographic QSAR of Benzodiazepines

✍ Scribed by David A. Winkler; Frank R. Burden

• Book ID: 101304242
• Publisher: Wiley (John Wiley & Sons)
• Year: 1998
• Tongue: English
• Weight: 139 KB
• Volume: 17
• Category: Article
• ISSN: 1868-1743
• DOI: 10.1002/(sici)1521-3838(199806)17:03<224::aid-qsar224>3.0.co;2-6

✦ Synopsis

We have used a new molecular representation, the molecular hologram, to generate QSAR models for a set of benzodiazepines active at the GABA A receptor. This new representation is shown to yield superior structureactivity 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.