httk: load_sipes2017 – R documentation

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load_sipes2017

Load data from Sipes et al 2017.

Description

This function returns an updated version of chem.physical_and_invitro.data that includes data predicted with Simulations Plus' ADMET predictor that was used in Sipes et al. 2017, included in admet.data.

Usage

load_sipes2017(overwrite = FALSE, target.env = .GlobalEnv)

Arguments

`overwrite`	Only matters if load.image=FALSE. If overwrite=TRUE then existing data in chem.physical_and_invitro.data will be replaced by any data/predictions in Sipes et al. (2017) that is for the same chemical and property. If overwrite=FALSE (DEFAULT) then new data for the same chemical and property are ignored. Funbound.plasma values of 0 (below limit of detection) are overwritten either way.
`target.env`	The environment where the new chem.physical_and_invitro.data is loaded. Defaults to global environment.

Value

data.frame

An updated version of chem.physical_and_invitro.data.

Author(s)

Robert Pearce and John Wambaugh

References

Sipes, Nisha S., et al. "An intuitive approach for predicting potential human health risk with the Tox21 10k library." Environmental Science & Technology 51.18 (2017): 10786-10796.

Examples

num.chems <- length(get_cheminfo())
load_sipes2017()

#We should have the ADMet Predicted chemicals from Sipes et al. (2017),
#this one is a good test since the logP is nearly 10
calc_css(chem.cas="26040-51-7")

#Let's see how many chemicals we have now with the Sipes (2017) data loaded:
length(get_cheminfo())

#Now let us reset
reset_httk()

# We should be back to our original number:
num.chems == length(get_cheminfo())

httk

High-Throughput Toxicokinetics

v2.0.4

GPL-3

Authors

John Wambaugh [aut, cre] (<https://orcid.org/0000-0002-4024-534X>), Robert Pearce [aut] (<https://orcid.org/0000-0003-3168-4049>), Caroline Ring [aut] (<https://orcid.org/0000-0002-0463-1251>), Greg Honda [aut] (<https://orcid.org/0000-0001-7713-9850>), Mark Sfeir [aut], Matt Linakis [aut] (<https://orcid.org/0000-0003-0526-2395>), Sarah Davidson [aut] (<https://orcid.org/0000-0002-2891-9380>), Miyuki Breen [ctb] (<https://orcid.org/0000-0001-8511-4653>), Shannon Bell [ctb], Xiaoqing Chang [ctb] (<https://orcid.org/0000-0003-0752-1848>), Jimena Davis [ctb], James Sluka [ctb] (<https://orcid.org/0000-0002-5901-1404>), Nisha Sipes [ctb] (<https://orcid.org/0000-0003-4203-6426>), Barbara Wetmore [ctb] (<https://orcid.org/0000-0002-6878-5348>), Woodrow Setzer [ctb] (<https://orcid.org/0000-0002-6709-9186>)

Initial release

2021-05-07