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The best models exhibited internal consistency and could reasonably predict the inhibitory activity against both PfNMT (HQSAR q2 /r2 /r2 pred = 0.83/0.98/0.81; CoMFA q2 /r2 /r2 pred = 0.78/0.97/0.86; CoMSIA q2 /r2 /r2 pred = 0.74/0.95/0.82) and HsNMT (HQSAR q2 /r2 /r2 pred = 0.79/0.93/0.74; CoMFA q2 /r2 /r2 pred = 0.82/0.98/0.60; CoMSIA q2 /r2 /r2 pred = 0.62/0.95/0.56). The results enabled the identification of the polar interactions (electrostatic and hydrogen-bonding properties) as the major molecular features that affected the inhib
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