Sentence examples for docking screening from inspiring English sources

Based on the designed parent framework, 30 prioritized amide-sulfamide structures were obtained after systemic filtering and docking screening.

Interestingly, the correlation between the docking screening hit rates and the NMR screening results is relatively insensitive to the value of the energy cutoff within a certain range (from −40 to −34 kcal/mol).

We use biocomputational technology as molecular docking screening to select ligands.

We use the computational techniques of docking screening to select ligands.

The compound A5 was also identified by an in silico docking screening, using the hydrophobic pocket as target [ 93].

We use the computational techniques of docking, screening, and ligand-based methods to predict the bioactivity of the selected ligands.

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A one million compound database (100 conformations per compound) can be processed in approximately 15 minutes on a 100 processor cluster, making this method attractive for pre-screening large databases before downstream pharmacophore-based or docking screens.

Highest scoring (a) di-peptides and (b) tri-peptides taken at each HAC from all 12 docking screens.

Recent studies consider the hit-rate enhancement of docking screens and the accuracy of docking structure predictions.

Highest ligand efficiency values for (a) di-peptides and (b) tri-peptides taken at each HAC from all 12 docking screens.