How to correctly develop q-RASAR models for predictive cheminformatics

Figures & data

Table 1. Various endpoints modeled using the q-RASAR approach.

Endpoint type	Specific endpoint	Authors	Reference
Pharmaceutical toxicity/activity/property	Androgen receptor binding affinity	Banerjee and Roy (2022)	[4]
	Cardiotoxicity	Banerjee and Roy (2023)	[5]
	Skin sensitization	Banerjee and Roy (2023)	[6]
	Skin sensitization	Banerjee and Roy (2023)	[7]
	Mutagenicity	Pandey and Roy (2023)	[8]
	Multitarget inhibition of anti-Alzheimer compounds	Kumar et al. (2024)	[9]
	Blood brain barrier permeability	Kumar et al. (2024)	[10]
	Inhibition of MGMT (an anticancer target)	Sun et al. (2023)	[11]
	Inhibition of histone deacetylase 8 (an anti- leukemia target)	Khatun et al. (2024)	[12]
Environmental toxicity	Various toxicity endpoints (honey bee toxicity, inhalation toxicity, avian toxicity, etc.)	Banerjee and Roy (2023)	[13]
	Cytotoxicity of metal oxide nanoparticles	Banerjee et al. (2023)	[14]
	Toxicity of mixtures against bacterial species	Chatterjee and Roy (2023)	[15]
	Honey-bee toxicity of mixtures	Chatterjee et al. (2023)	[16]
	Fish toxicity of pesticides	Ghosh et al. (2023)	[17]
	Subchronic oral safety	Ghosh and Roy (2024)	[18]
	Acute fish toxicity	Chen et al. (2023)	[19]
	Pesticide risk during pregnancy	Sobanska (2023)	[20]
	Toxicity of chemicals against Gammarus species	Yang et al. (2023)	[21]
	Toxicity of chemicals against tilapia fish	Yang and Kar (2024)	[22]
	Toxicity of chemicals against Rohu	Gallagher and Kar (2024)	[23]
	Toxicity of chemicals toward T. pyriformis	Ghosh et al. (2024)	[24]
	Agrochemical phytotoxicity in oat and corn	Pandey et al. (2024)	[25]
	Tadpole ecotoxicity assessment	Khan et al. (2024)	[26]
	Ecotoxicity assessment of veterinary pharmaceuticals on terrestrial species	Banjare et al. (2024)	[27]
	Hazardous effects of pesticides on chickens	Das et al. (2024)	[28]
	Acute toxicity for Chlorella vulgaris	Jiang et al. (2024)	[29]
Materials property	Specific surface area of perovskites	Banerjee et al. (2023)	[30]
	Retention time of pesticide residues	Ghosh et al. (2023)	[31]
	Power conversion efficiency of organic dyes	Pore et al. (2023)	[32]
	Detonation heat of nitrogen containing compounds	Pandey et al. (2023)	[33]
	Power conversion efficiency of organic dyes	Pore et al. (2024)	[34]
	Performance and stability parameters of energetic materials	Pandey and Roy (2024)	[35]

Table 2. Input file specifications for the computation of the RASAR descriptors.

Scenario	Source set input	Query set input
Computation of the training set RASAR descriptors	Training set file*	Training set file*
Computation of the test set RASAR descriptors	Training set file	Test set file

*Both file names must be same during training set RASAR descriptor computation.

Figure 1. A schematic representation of the modeling workflow for q-RASAR (LSO = leave-same-out).

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