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Compounds represented by peaks 3 12 are listed in Table 2.
Phenylacetic acid (PAA) is a class of important compounds represented by several industries and its demand is very large.
Chu et al.[17] used consensus clustering methods on sets of chemical compounds represented by 2D fingerprints (ECFP_4), and concluded that consensus methods can outperform the Ward's method, the current standard clustering method for chemoinformatics applications.
The chemical space X is a set of chemical compounds represented by the combination of all possible existing chemical descriptors, and for a given endpoint there is a collection of existing models ℳ.
BiOCl nanosheets were deposited on anodized TiO2 nanotube arrays (NTAs) by sequential chemical bath deposition method to get BiOCl/TiO2 NTAs for photoelectrochemical detection of organic compounds (represented by glucose).
We compared a variety of combinations of machine learning algorithms in classification experiments using compounds represented by 2 types of molecular fingerprints, for sets generated on the basis of confirmed active (from 2 activity databases) and varied numbers of assumed inactive compounds randomly selected from ZINC.
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The significant differences between each group were caused by the compound represented by these scattered points.
The structure of s-th compound represented by m structural descriptors or "variables" can be expressed as X s = (xs1, xs2,... x sm ).
According to the literature, this proton absorption is the compound represented by the configuration Z, as illustrated by the absorption of the CH= group.
Furthermore, SARMs generated from the PRISM library on which the calculations were based are made available without compound structures (compounds are represented by unique identification).
The gas oil compounds as well as the sulphur bearing compounds are represented by five pseudo-components.
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