QSAR in Development of Antidepressants
QSAR in Development of Antidepressants
QSAR in Development of Antidepressants
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<strong>QSAR</strong> equation<br />
• Activity =4.68834 + 0.15002*Jurs-TPSA – 2.3786*CHI-3_C –<br />
2.55778*Shadow-nu<br />
• Jurs-TPSA-Jurs descriptor<br />
– Spatial descriptor<br />
– Based partial charge mapped or surface area<br />
– Comb<strong>in</strong>es shape and electrostatic <strong>in</strong>formation to characterize molecule<br />
• Shadow-nu-Shadow <strong>in</strong>dices<br />
– Spatial descriptor<br />
– Characterize shape <strong>of</strong> molecule<br />
– Depends on conformation and orientation <strong>of</strong> molecule<br />
• CHI-3_C-Kier & Hall Chi connectivity<br />
– Topological descriptor<br />
– Based on size, degree <strong>of</strong> branch<strong>in</strong>g flexibility<br />
– Molecular connectivity <strong>of</strong> atoms <strong>in</strong> molecule
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