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For the prospective virtual screen, we used DOCK 3.6 to virtually screen the 2.7M "lead-like" and 400K "fragment-like" molecules of the ZINC database (July 2011).
This simulated virtual screen was repeated 50 times per target.
The second stage in any virtual screen is to decide the number of bioactive reference compounds.
Hence, one can imagine scenarios where the speed of a virtual screen has its importance.
The virtual screen is stopped after some amount of time, not because the immense library enumeration has finished.
Virtual screen views can also be automatically generated by setting up Revit cameras with several significant parameters applied.
The virtual screen was run once, then the median throughput (in molecule/s) of the five subsequent runs was computed.
The Riniker and Landrum benchmarking platform [9] is a ligand-based virtual screen against 88 protein targets.
A 320 x 240 virtual screen floats above the wearer's eye line.
The correlation value (Kendall tau) between the multi-assay and virtual screen benchmarks is 0.68 (0.76 if only using statistically significant values).
This is not a virtual screen but instead consists of series of molecules arranged by structural similarity with respect to a reference.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com