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Solutions that may be invalid are revealed by a large deviation of the calculated 13C spectrum from the experimental for the first structure of the ranked file.
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Figure 9 The three top structures of the ranked file.
The first four structures of the ranked output file are shown in Fig. 15. Figure 15 The top of the file containing structures ranked by d N ( 13 C) values.
The four structures at the top of the ranked structural file are shown in Fig. 6., where the "best" structure is Hopeanolin.
Figure 6 The four structures at the top of the ranked structural file.
Comparing the differences in enrichment factors of the ligand structures in the ranked databases (MCS and ECFP similarity rankings) with the respective extended variants (see Table 6), it is clear that the extension is beneficial in all cases.
The size of the resolution structures suggested that the ranked importance of the factors was pH, organic solvent and temperature, giving rise to relatively narrow domains of full resolution.
The enrichment factor reflects the amount of known related structures in the first x % of the ranked database.
The examples shown in Figure 4 further support this result: The t-shrinkage rank-map of small intestine, T-cells and lymph node show a partly better resolved fine structure of highly ranked genes in different regions of the map than the standard SOM mosaics which use the log FC expression scale.
This trend is demonstrated by the block diagonal structure of the (ranked-based) scatter plot of the significant regulatory pairs, as shown in Fig. 1a.
A chemotype is considered as retrieved if one structure of the chemotype is ranked.
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