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MassBank [62, 63] is a public repository with more than 30 000 spectra of about 4 000 compounds collected from different consortium members.
In the first case study, an in-house database of 6.3 million unique, standardised (see [44] for details) compounds collected from 73 commercial vendors was used.
We illustrate the use of SA2 by analysing the composition of a database of 15 million compounds collected from 73 providers, in terms of scaffolds, frameworks, and undesired properties as defined by recently proposed HTS SMARTS filters.
Assistant curator Susan Thompson says Yi made the scent with compounds collected from Asian-American women and carpenter ants.
This assay was used to conduct an HTS against 600,000 compounds collected from various commercial vendors.
The database contains 6,835 entries, with drug susceptibility data for all 19 licensed compounds, collected from 263 published papers [ 15].
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The Compound Summary page of a compound provides an aggregated view of all available information on that compound collected from various data sources (Fig. 4).
The quality of this model was verified by predicting the synthetic accessibility of 40 hard-to-synthesize compounds collected carefully from literature.
Solubility data from 54 different compounds were collected from literature published in the last ten years and the different empirical models (Chrastil, Adachi-Lu, del Valle-Aguilera, Kumar-Johnston, Méndez Santiago-Teja, Gordillo, Jouyban, Sparks, Garlapati-Madras, and Ch-Madras) were evaluated.
Moreover, classifications of the various compounds were collected from the literature and other resources that provided the same category descriptions as ClassyFire.
Using Twister [polydimethylsiloxane (PDMS) coating stir bar, film thickness 0.5 mm, 10 mm length, Gerstel GmbH and Co. KG], volatile compounds were collected from the headspace of a single potted cabbage seedling (c. 15 cm high) that were inside 2 l glass bottles.
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Justyna Jupowicz-Kozak
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