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The AUC scores in the block-wise cross-validation were lower than those in the pair-wise cross-validation, which implies that predicting unknown interactions for newly coming compounds and proteins outside of the learning set is much more difficult than detecting missing interactions between compounds and proteins in the learning set.
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As a consequence, reference shapes generated from structures with less common features tend to cluster fewer database conformers than those coming from compounds with more common features.
Most antibiotics came from compounds made by micro-organisms in the soil.
But the remaining 29% are manmade, and about 49% of those come from compounds commonly used to remove snow and ice from roadways.
Much of the bromine comes from compounds still used in fumigants and fire extinguishers.
She knows that the smell comes from compounds made by a microbial phyla called Actinomycete, which decomposes organic materials.
Block-wise cross-validation assumes the situation where we want to predict unknown target proteins of newly coming drug candidate compounds (e.g. newly synthesized compounds) and unknown ligands of newly coming target candidate proteins (e.g. orphan proteins).
IRMS has demonstrated its potential to distinguish chemically identical compounds coming from different sources.
Over recent years, much effort has been directed at the search for new antifungal materials from natural sources, and many antimicrobial compounds coming from plants have been identified.
To make matters worse, Bayer's drug business, with sales nearing $6 billion, doesn't have any new compounds coming through the pipeline that could absorb its loss.
Jobs were hard to come by, compounded in the media by an industry in upheaval.
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com