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If we use these ΔQ bin threshold maps [see panels (a) and (b) of Figures 7, 8 and 9] as a filter during neighboring, we would preclude those 3-D neighbors.
The 3-D neighbors are different, but less so as more diverse conformers are used, illustrating the sensitivity of the input conformers to 3-D neighboring, but also how using multiple conformers during neighboring can help mitigate such effects.
Plot of count of 3-D neighbors per compound and neighbors per conformer [left Y-axis] and a plot of Log10 total conformer pairs) [right Y-axis] as a function of diverse conformer count considered during neighboring.
This demonstrates the sensitivity of the conformers used during neighboring processing, even for simple chemical structures like aspirin; however, considering PubChem is using a diverse conformer scheme, as more conformers are used in neighboring, the coverage of the conformational variation improves.
Similar(56)
Instead of relying solely on formal WHO communication channels during emergencies, neighboring countries are often able to launch more effective responses when they communicate directly with each other while at the same time communicating with WHO.
The White Hart (a stag, Richard II's heraldic emblem), the Kings Arms (named for James I, during whose reign neighboring Wadham College was founded), The Bear, the Wheatsheaf: all are names that call up a past of knights, farms and forests.
Porthos' adoption of Gia lasted for 17 months, until his death due to Anthrax, and he was seen to carry her even in extremely risky situations, such as during encounters with neighboring communities [26].
Endocycles and mitotic cell cycles can occur simultaneously during development in neighboring cells [ 162] and endoreduplication is a mechanism for cell enlargement.
The few reports of surgical recovery of adult O. viverrini flukes from humans do not eliminate the possibility of infection having been acquired during travel in neighboring fluke-endemic countries.
Other lawsuits contend that the Ostreichers damaged neighboring buildings during construction and illegally evicted tenants.
Transitions within face classes are described through rearrangements that occur to neighboring grains during these events.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com