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For the remaining scenarios, only the factor under consideration (time to full protection, vaccine efficacy, kernel parameter or shape, threshold temperature) was included in the initial model.
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It was also demonstrated that this filtering efficiency improves linearly as a function of shape similarity threshold approaching 100% efficiency at an ST threshold of 0.99.
For detection of fission spectrum neutrons, energy depositions above a set pulse shape discrimination threshold were tallied.
ST thresh indicates a Shape-Tanimoto (ST) value used as a shape diversity threshold.
Secondly, it allows the shape diversity threshold to be dynamically decreased for individual conformer sets.
Each fingerprint region has a distinct shape similarity threshold (the Fingerprint Tanimoto in Figure 11) and covers the entire shape diversity of a given conformer volume range.
Conformers in each set were randomly sampled such that no two selected conformers had a ST distance closer than the shape diversity threshold (ST thresh ).
In our recent study [15], a dynamic shape similarity threshold (ST thresh ) was employed in clustering conformers of a particular volume such that the resulting reference shape count became less than or equal to a certain number (200).
A) AR-0.73 retrieves a similar number of hits (grey boxes cut the 1.0 ratio line) by decreasing the shape Tanimoto threshold by 0.01, 0.008 and 0.006 at 0.75, 0.80 and 0.85, respectively.
This suggests that a fairly small decrease in the AR-0.73 screening shape Tanimoto threshold, relative to that of ROCS, should bring the hit count, with similar alignment quality, into sync.
Table 2 Average compound hit list size resulting from querying the fifteen million conformer database with a single conformer Method Shape Tanimoto Threshold 0.75 0.80 0.85 ROCS 164 337.3 45 596.5 7 886.8 AR-0.73 135 505.9 3670.3 6 267.1.1 Ratio (AR-0.73/ROCS) 82.5%80.4%79.5.5% Figure 9 ROCS versus AR-0.73 number of hits.
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