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The worst-case complexity for generating a secondary structure of size n at random is then given by O (n log n ) since we are ranking structures according to the boustrophedon order (see e.g. [ 7]).
Top ranking structures comprise kinases that are primary targets of known approved drugs but additionally point to so far less explored kinases.
In addition to its ability to accommodate non-sequential ranking structures, our three-step approach provides advantages not found in other existing mathematical approaches.
The methodology of ranking structures could certainly be presented in more detail.
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The two best ranked structures were selected and efficient syntheses developed.
The top ranked structures are shown in Fig. 17. Figure 17 The beginning of the file containing structures ranked by d N ( 13 C) values.
In this work, four different α values were used to define different weightings of the top ranked structures.
The average 13C deviation for the top ranked structures is 2.2 ppm with a standard deviation of 3.1 ppm.
The new benchmarks are intended to measure ability to rank structures by similarity, whereas a benchmark for virtual screening only measures this indirectly.
These are characterized by ranked structures which are preferential structures S = for which ≺ is modular, i.e., for all M, M′, M′′ ∈ Ω, if M ≺ M′ then either M′′ ≺ M′ or M ≺ M′′.
As shown in Table 3, the percentages of the interface areas in the native complex structures for the four cases are much lower than those in the top ranked structures.
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