David Koes edited ER_a_ER_a_with__.tex  over 8 years ago

Commit id: 142fcfbfbca485845a755ed0e9294b2eef04c03a

deletions | additions      

       

ER-a \subsection{ER$\alpha$}  ER-a with its best approach and SMARTS expression performed significantly better than random performance for FOMS (cite stat table). For the VAMS method, the best approach and SMARTS expression for ER-a was not significantly better than random performance (cite stat table). This indicates that for ER-a, FOMS was a better performing screening method.   The most important interaction for an ER-a inhibitor is the 3-hydroxy interaction with Glu 353 and stacking effect of the phenyl group with Phe 404 (cite crystal, ER-a). Although these interactions were covered by our SMARTS expression and fragment pre-alignment, another important interaction occurring between a 17-hydroxy group and His 524 was not covered by either our SMARTS selection or fragment pre-alignment (cite crystal ER-a). Higher selectivity can also come from the addition of a group that performs hydrogen bonding with Leu 384. Because only two of the important interactions that ER-a inhibitors need to perform are covered by the SMARTS and pre-alignment, it makes sense that FOMS did not perform better than random chance (refer to Table I will make).