Sentence examples for screening simulations from inspiring English sources

These derivatives were then used in high throughput virtual screening simulations (Glide/HTVS) to find potent hit molecules.

This fully automated procedure can be used to optimize docking protocols in order to improve the ranking accuracy in production virtual screening simulations.

Taking into account particle-particle and particle machine interactions, we study herein a series of screening simulations which provides a theoretical foundation for apparatus design based on optimized screening parameters, and provides a reasonable explanation for the screening process.

The results are quite striking and it suggests a greater future role for pharmacophore modeling and virtual drug screening simulations in deciphering complex patterns of molecular mechanisms of hERG1 channel openers at the target sites.

Predictions of phenomenological screening process models, which were adjusted to the outcome of DEM simulations under constant operational conditions in terms of the fraction retained on the screen over time, are taken to predict the outcome of batch screening simulations under unsteady operational conditions.

The receptor and ligand preparations, the virtual ligand screening simulations, and the energy evaluations were carried out with ICM 3.7 (Molsoft L.L.C., La Jolla, CA).

In particular, we initially performed a virtual screening simulation of ∼5 million compounds on the CHIKV nsP2, the viral protease, after which we investigated and explored the Structure Activity Relationships of the hit identified in silico.

We developed a new model, retinopathy screening simulation (ReSS), that builds upon POST, by placing it within a modeling framework that explicitly models each patient separately, allowing us to more easily model screening and retinopathy progression.

Based on the evaluation and comparison of the statistical approaches for analyzing high-throughput RNA interference (RNAi) screening simulation data, Ye et al., [ 8] assessed promising methods using real data from a loss-of-function RNAi screen to identify hits that modulate paclitaxel sensitivity in breast cancer cells.

But visitors will have to rely on the computer-screen simulations.

Furthermore, power law phase screen simulations are introduced into the validation of the compensation method.