load_sipes2017: Load data from Sipes et al 2017.

In httk: High-Throughput Toxicokinetics

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 documentation built on March 7, 2023, 7:26 p.m.