The genetic function approximation (GFA) algorithm has been used to derive a three-term QSAR equation able to correlate the structural properties of arylpiperazine derivatives with their affinity toward the α1 adrenoceptor (α1-AR). The number of rotatable bonds, the hydrogen-bond properties, and a variable belonging to a topological family of descriptors (χ) showed significant roles in the binding process toward α1-AR. The new model was also compared to a previous pharmacophore for α1-AR antagonists and a QSAR model for α2-AR antagonists with the aim of finding common or different key determinants influencing both affinity and selectivity toward α1- and α2-AR.
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|Titolo:||A genetic-function-approximation-based QSAR model for the affinity of arylpiperazines toward a1 adrenoceptors|
|Citazione:||Maccari, L., Magnani, M., Strappaghetti, G., Corelli, F., Botta, M., & Manetti, F. (2006). A genetic-function-approximation-based QSAR model for the affinity of arylpiperazines toward a1 adrenoceptors. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 46(3), 1466-1478.|
|Appare nelle tipologie:||1.1 Articolo in rivista|