Abstract
3-D-QSAR/CoMFA methodology and computational simulation of ligand recognition have been successfully applied to explain the binding affinities of a series of benzimidazole derivatives 1-24 acting at serotonin 5-HT(4)Rs. Both derived computational models have facilitated the identification of the structural elements of the ligands that are key to high 5-HT(4)R affinity. The results provide the tools for predicting the affinity of related compounds, and for guiding the design and synthesis of new ligands with predetermined affinities and selectivity. © 2001 Elsevier Science Ltd. All rights reserved.
Original language | English |
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Pages (from-to) | 2807-2811 |
Journal | Bioorganic and Medicinal Chemistry Letters |
Volume | 11 |
Issue number | 21 |
DOIs | |
Publication status | Published - 5 Nov 2001 |