COMP 349 |
| A 3D-QSAR combined study of the biological action and biological activity of 5-HT1A agonists has been performed. Conformational analysis and comparative analysis of active and inactive conformers of 5-HT1A agonists has been fulfilled. The orientation and alignment of the 5-HT1A agonists has been performed using a novel algorithm ConGO (Continual Grid Overlap). The algorithm uses quantum-derived wave functions for orientation and alignment of molecules in complementary self-considering field. Also the molecular similarity of active drugs has been evaluated in terms of electron density comparison. On the base of the elucidation the pharmacophoric and anti-pharmacophoric parts of molecules have been defined. The receptor – ligand models are created using BiS algorithm and characteristics of interactions are determined. |
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Poster Session
6:00 PM-8:00 PM, Tuesday, August 21, 2007 BCEC -- Ballroom Foyer, Poster
Sci-Mix
Division of Computers in Chemistry |