Machine-learning-based similarity meets traditional QSAR: “q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers in an hERG toxicity dataset

Author:

Banerjee Arkaprava,Roy KunalORCID

Funder

Life Sciences Research Board

Defence Research and Development Organisation

Publisher

Elsevier BV

Subject

Spectroscopy,Process Chemistry and Technology,Computer Science Applications,Software,Analytical Chemistry

Reference52 articles.

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3. Predictive toxicology using QSAR: a perspective;Kar;J. Indian Chem. Soc.,2010

4. Impact of pharmaceuticals on the environment: risk assessment using qsar modeling approach;Kar,2018

5. Best practices for QSAR model development, validation, and exploitation;Tropsha;Mol. Inf.,2010

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