De novo analysis of receptor binding affinity data of benzodiazepines

The receptor binding affinity data of a series of 39 benzodiazepines (BDZ) have been analyzed by means of the Free-Wilson model The comparison of th individual group contributions shows the primary importance of the presence of a carbonyl group at position 2 and of a nitrogen atom at position 4 of the diazepine ring for an optimum receptor binding. The great difference between group contributions of BDZ having different absolute configurations with respect to the chiral carbon atom at position 3 of the diazepine ring is discussed in terms of BDZ-receptor interactions.