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Shah2020 - Predicting Human Liver Microsomal Stability of small molecules


ABSTRACT: The Human Liver Microsomal assay takes into account the liver-mediated drug metabolism to assess the stability of a compound in the human body. The NIH-NCATS group took a proprietary dataset of 4300 compounds with its associated HLM (in vitro half-life; unstable ≤  30 min, stable >30 min) and used it to train a classifier. Model Type: Machine learning model. Model Relevance: Probability of a compound being unstable in a HLM assay. Model Encoded by: Pauline Banye (Ersilia) Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam Implementation of this model code by Ersilia is available here: https://github.com/ersilia-os/eos31ve

SUBMITTER: Zainab Ashimiyu-Abdusalam  

PROVIDER: MODEL2405130005 | BioModels | 2024-05-13

REPOSITORIES: BioModels

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Predicting liver cytosol stability of small molecules.

Shah Pranav P   Siramshetty Vishal B VB   Zakharov Alexey V AV   Southall Noel T NT   Xu Xin X   Nguyen Dac-Trung DT  

Journal of cheminformatics 20200407 1


Over the last few decades, chemists have become skilled at designing compounds that avoid cytochrome P (CYP) 450 mediated metabolism. Typical screening assays are performed in liver microsomal fractions and it is possible to overlook the contribution of cytosolic enzymes until much later in the drug discovery process. Few data exist on cytosolic enzyme-mediated metabolism and no reliable tools are available to chemists to help design away from such liabilities. In this study, we screened 1450 co  ...[more]

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