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]).
The first ranked structure is identical to the structure of Hopeanolin determined by authors [40].
A ranked structure of the most relevant tissues, diseases, and compounds was thus pre-computed for each signature.
For simulations of structures derived from NMR studies, the top ranked structure from the deposited bundle, representing the lowest energy structure, was selected.
The top ranked structure is shown in Fig. 4B and supports the notion that it will compete with Ets for binding to the DRS of ERK2.
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′′.
