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The similarity scores between each pair of comparison molecules were sorted into bins.
The screened molecules were sorted by applying rule of five, ADMET properties and molecular docking study to refine the retrieved hits.
The scores of all docked molecules were sorted and accuracy for top 30 molecules was computed against the results from an experiment where all molecules were docked [9].
For all three structures independently, water molecules were sorted by their peak 2 Fo – Fc electron density, and numbered so that Wat1 is the water with the strongest density.
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Matching molecules are sorted by relevance and displayed in a table with the structure and name.
While recycled molecules are sorted and delivered to tubular endosomes, residual compartments containing molecules to be degraded undergo "maturation" before final degradation in the lysosome.
In each table, the predicted activities of an input molecule are sorted in ascending order.
The list of all possible key nodes that can reach at least one input molecule is sorted according to the specificity score si.
Following this analysis, the remaining pool was subsequently incubated with both FITC- and DABCYL-labeled oligonucleotides, and library molecules in the "OFF" state were sorted for fully-quenched beads (negative sort).
For sorting of Tcf15-Venus cells, the top 30% of Venus+ cells and the bottom 30% of Venus-low cells were sorted from within a platelet endothelial cell adhesion molecule (PECAM)+ gated population, excluding differentiated cells.
Initial hits were sorted using a number of parameters and finally seven compounds were proposed as potential HIV-protease molecules.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com