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Analysis of the decoys behavior between the two preparation schemes agreed widely with the general findings observed for the bioactives.
The red dots represent 10 compounds for which the docking fitness deviates more strongly between the two preparation schemes.
Among the two preparation methods, the catalysts synthesised through IWI revealed higher selectivity and higher space-time-yields to formaldehyde.
For achieving this, we aim at studying the impact of the two preparation schemes on the chemotype recognition during the docking process in a subsequent publication.
We observed that VS performances of GOLD for four of the 18 targets did not significantly differ between the two preparation schemes (Table 1).
For the synthesis of modified carbon spheres, the two preparation routes (reflux and impregnation) and the two Pd sources were investigated and compared.
Similar(47)
At that point, the two preparations are simply mashed together.
Four of the 18 targets did not significantly differ between the two preparations.
This suggests that the Δfitness values between the two preparations are quite small.
For the remaining 30 bioactives, fitness values between the two preparations were highly similar (R2 = 0.93).
We ended up with 13 decoys that showed a Δdocking rank between the two preparations above the cutoff.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com