Sentence examples for alignment recycling from inspiring English sources

A major downside to "alignment recycling" was that it was only parameterized for relatively small and inflexible chemical structures.

The alignment recycling methodology [14] was extended to cover non-hydrogen atom counts from 0-50 and rotatable bond counts from 0-15.

This alignment recycling overlap filter removes 27% of all conformer pairs (96% of all conformer pairs not already filtered) but consumes 86% of CPU time.

This alignment recycling fingerprint filter removes an additional 4% of all conformer pairs (14% of all conformer pairs not already filtered).

Therefore, we applied the 3-D shape fingerprint technique, in conjunction with "alignment recycling" [14], for use in computing a "Similar Conformer" relationship.

Using the "alignment recycling" conformer pair superposition from the previous stage, a final superposition optimization to maximize the shape volume overlap between the conformer pair is performed using the OEShape C++ toolkit [12].

Figure 7 Alignment-recycling (AR-0.73) minus ROCS shape Tanimoto.

Figure 6 ROCS versus alignment-recycling (AR) shape Tanimoto.

While efficient, the alignment-recycling method, AR-0.73, outlined in this work does have its limitations.

For that, we performed a set of random overlays using both ROCS and alignment-recycling.

The relation between ROCS and alignment-recycling at several Transform-Tanimoto values is plotted on Figure 6.