Dataset Information

Siramshetty2020 - Assessment of rat liver microsomal stability with QSAR models.

ABSTRACT: Hepatic metabolic stability is key to ensure the drug attains the desired concentration in the body. The Rat Liver Microsomal (RLM) stability is a good approximation of a compound’s stability in the human body, and NCATS has collected a proprietary dataset of 20216 compounds with its associated RLM (in vitro half-life; unstable ≤30 min, stable >30 min) and used it to train a classifier based on an ensemble of several ML approaches (random forest, deep neural networks, graph convolutional neural networks and recurrent neural networks. Model Type: Predictive machine learning model. Model Relevance: Predicting the stability of a compound in RLM assay. Model Encoded by: Pauline (Ersilia) Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam Implementation of this model code by Ersilia is available here: https://github.com/ersilia-os/eos5505

SUBMITTER: Zainab Ashimiyu-Abdusalam