Sentence examples for many conformers per from inspiring English sources

Conformer generator packages are very capable to produce many conformers per chemical structure.

Despite this, when a molecule has many conformers and a large number of conformers have been stored, full pairwise RMSD calculations take an excessive amount of time.

This program generates many conformers (default is up to 100 conformers) for each compound, and keeps the target protein structure rigid but with soft interaction forces altering its structure to some extent (Fukunishi et al 2005a).

This leaves one to wonder, how many diverse conformers per compound might be necessary to saturate this coverage and moderate the effects of this sensitivity?

Many conformer generators are focused on reproducing bioactive conformations.

It is not practical to store many thousands of conformers per compound.

The single- and ten-conformer-per-compound values correspond to search scenarios "A" and "E", respectively.

ComboT single ST-opt indicates the ST-optimized ComboT score from the single-conformer-per-compound model.

In a study of 4,218 chemical structures of biomedical interest, consisting of many known drugs, using more diverse conformers per compound results in more 3-D compound neighbors per compound; however, the overlap of the compound neighbor lists per conformer also increasingly resemble each other, being 38% identical at three conformers and 68% at ten conformers.

However, for tractability reasons, many PubChem3D services allow only up to ten "diverse" conformers per compound per request [11].

While these conformer models contain up to 500 sampled conformers for each compound, many of the PubChem3D services support only up to ten conformers per compound.