Sentence examples for screening calculation from inspiring English sources

This estimate was derived from a virtual screening calculation of 2.3 million ligands from the ZINC database [10] (version 6) against a 259-amino acid protein target.

Thus, when hundreds of CPUs are engaged in a virtual screening calculation, the overall impact on transfer rates in the file system is significant.

opk: the screening calculation for the k-th screening condition, such as the calculation constraints '>' (more than), '<' (less than), and '! = ' (not in).

While an MDA detailed elementary reaction mechanism is now available, a simpler global kinetic model is more useful for engineering and screening calculations.

The technique utilizes a genetic algorithm (GA) to optimize functions based on binding property data derived from multiple virtual screening calculations.

In the context of virtual screening calculations, a multiple fingerprint-based metric is applied to generate focused compound libraries by database searching.

In order to prevent biases due to the setup of virtual screening calculations, we used the default parameters for all programs.

In summary, these results can help fully automate large-scale virtual screening calculations by customizing docking protocols on the fly for individual library compounds.

These results can help fully automate large-scale virtual screening calculations by customizing docking protocols on the fly for individual library compounds.

The virtual screening calculations were carried out using the four programs cited above, Gold, Glide, Surflex and FlexX, applied to the 102 targets of the DUD-E database, with their 102 chemical libraries.

3) Shape screening calculations: We used the 3D structures determined in the previous conformational analysis as template queries to run shape screening calculations for all the drugs included in the study using phase module from Schrödinger package.