4.7 Article

Supervised chemical graph mining improves drug-induced liver injury prediction

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Medicinal

DeepDILI: Deep Learning-Powered Drug-Induced Liver Injury Prediction Using Model-Level Representation

Ting Li et al.

Summary: The DeepDILI model, developed using drugs approved before 1997, outperformed conventional ML algorithms in predicting DILI potential of newly approved drugs. It showed significant performance improvement compared to molecule-based deep neural networks and identified 21 enriched chemical descriptors associated with DILI outcomes. The DeepDILI model based on Mold2 descriptors demonstrated higher discrimination power for drugs in the 'alimentary tract and metabolism' category and outperformed models with Mol2vec and MACCS descriptors.

CHEMICAL RESEARCH IN TOXICOLOGY (2021)

Article Chemistry, Multidisciplinary

Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

Dejun Jiang et al.

Summary: This study compared the predictive capacity and computational efficiency of descriptor-based models and graph-based models for molecular property prediction. The results showed that descriptor-based models generally outperform graph-based models in terms of prediction accuracy and computational efficiency. SVM performs the best for regression tasks, while RF and XGBoost are reliable for classification tasks.

JOURNAL OF CHEMINFORMATICS (2021)

Article Biology

Predictability of drug-induced liver injury by machine learning

Marco Chierici et al.

BIOLOGY DIRECT (2020)

Article Pharmacology & Pharmacy

Mechanism-based integrated assay systems for the prediction of drug-induced liver injury

Moemi Kawaguchi et al.

TOXICOLOGY AND APPLIED PHARMACOLOGY (2020)

Article Chemistry, Medicinal

Gene Expression Data Based Deep Learning Model for Accurate Prediction of Drug-Induced Liver Injury in Advance

Chunlai Feng et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Review Medicine, General & Internal

Drug-Induced Liver Injury - Types and Phenotypes

Jay H. Hoofnagle et al.

NEW ENGLAND JOURNAL OF MEDICINE (2019)

Article Pharmacology & Pharmacy

eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates

Limeng Pu et al.

BMC PHARMACOLOGY & TOXICOLOGY (2019)

Article Biochemical Research Methods

Classifying tumors by supervised network propagation

Wei Zhang et al.

BIOINFORMATICS (2018)

Article Biochemical Research Methods

Drug-induced adverse events prediction with the LINCS L1000 data

Zichen Wang et al.

BIOINFORMATICS (2016)

Article Chemistry, Medicinal

Computational Models for Human and Animal Hepatotoxicity with a Global Application Scope

Denis Mulliner et al.

CHEMICAL RESEARCH IN TOXICOLOGY (2016)

Article Chemistry, Medicinal

Deep Learning for Drug-Induced Liver Injury

Youjun Xu et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)

Article Chemistry, Multidisciplinary

Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries

Ruifeng Liu et al.

JOURNAL OF CHEMINFORMATICS (2015)

Editorial Material Biotechnology & Applied Microbiology

Outlook for the next 5 years in drug innovation

Roy Berggren et al.

NATURE REVIEWS DRUG DISCOVERY (2012)

Review Pharmacology & Pharmacy

The future of drug safety testing: expanding the view and narrowing the focus

James L. Stevens et al.

DRUG DISCOVERY TODAY (2009)

Editorial Material Toxicology

Toxicity Testing in the 21st Century: Bringing the Vision to Life

Melvin E. Andersen et al.

TOXICOLOGICAL SCIENCES (2009)

Article Biochemical Research Methods

Chemical substructures that enrich for biological activity

Justin Klekota et al.

BIOINFORMATICS (2008)

Article Chemistry, Medicinal

Mold2, molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics

Huixiao Hong et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)

Article Computer Science, Artificial Intelligence

Random-walk computation of similarities between nodes of a graph with application to collaborative recommendation

Francois Fouss et al.

IEEE TRANSACTIONS ON KNOWLEDGE AND DATA ENGINEERING (2007)

Article Chemistry, Medicinal

QSAR - How good is it in practice? Comparison of descriptor sets on an unbiased cross section of corporate data sets

Peter Gedeck et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)

Review Biochemistry & Molecular Biology

A comprehensive listing of bioactivation pathways of organic functional groups

AS Kalgutkar et al.

CURRENT DRUG METABOLISM (2005)

Article Chemistry, Medicinal

Derivation and validation of toxicophores for mutagenicity prediction

J Kazius et al.

JOURNAL OF MEDICINAL CHEMISTRY (2005)

Article Chemistry, Multidisciplinary

Reoptimization of MDL keys for use in drug discovery

JL Durant et al.

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)

Article Medicine, Legal

Concordance of the toxicity of pharmaceuticals in humans and in animals

H Olson et al.

REGULATORY TOXICOLOGY AND PHARMACOLOGY (2000)