Jiménez-Luna2021 - Coloring molecules for Caco-2 cell permeability
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://www.omicsdi.org/dataset/biomodels/MODEL2405210006
下载链接
链接失效反馈官方服务：
资源简介：
By combining a Message-Passing Graph Neural Network (MPGNN) and a Forward fully connected Neural Network (FNN) with an integrated gradients explainable artificial intelligence (XAI) method, the authors developed MolGrad and tested it on a number of ADME predictive tasks such as pCaco-2 cell permeability as the case for this model. MolGrad incorporates explainable features to facilitate interpretation of the predictions. This model has been trained using experimental data on the permeability of molecules across Caco2 cell membranes (Papp, cm s-1).
Model Type: Predictive machine learning model.
Model Relevance: Predicts Log10 of the Passive permeability in cm s-1.
Model Encoded by: Miquel Duran-Frigola (Ersilia)
Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam
Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos1af5
创建时间：
2024-05-21
