Machine Learning Model for Screening Thyroid Stimulating Hormone Receptor Agonists Based on Updated Datasets and Improved Applicability Domain Metrics

Tuning Electrostatic and Hydrophobic Surfaces of Aromatic Rings to Enhance Membrane Association and Cell Uptake of Peptides

(2022) Aline D. Araujo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Graph Attention Network Model with Defined Applicability Domains for Screening PBT Chemicals

(2022) Haobo Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Applicability Domain of Polyparameter Linear Free Energy Relationship Models Evaluated by Leverage and Prediction Interval Calculation

(2022) Satoshi Endo   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Thyroid Hormone Disruption by Organophosphate Esters Is Mediated by Nuclear/Membrane Thyroid Hormone Receptors: In Vitro, In Vivo, and In Silico Studies

(2022) Jian Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

In Silico Identification of Potential Thyroid Hormone System Disruptors among Chemicals in Human Serum and Chemicals with a High Exposure Index

(2022) Elena Dracheva et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Classification and Regression Machine Learning Models for Predicting Aerobic Ready and Inherent Biodegradation of Organic Chemicals in Water

(2022) Kuan Huang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Bisphenol A Analogs Induce Cellular Dysfunction in Human Trophoblast Cells in a Thyroid Hormone Receptor-Dependent Manner: In Silico and In Vitro Analyses

(2022) Xiaoyun Wu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Development, Validation, and Application of a Human Reproductive Toxicity Prediction Model Based on Adverse Outcome Pathway

(2022) Haoyue Tan et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Hormone- and antibody-mediated activation of the thyrotropin receptor

(2022) Jia Duan et al.   NATURE

Shifting machine learning for healthcare from development to deployment and from models to data

(2022) Angela Zhang et al.   Nature Biomedical Engineering

Machine Learning-Based Models with High Accuracy and Broad Applicability Domains for Screening PMT/vPvM Substances

(2022) Qiming Zhao et al.   Environmental Science & Technology

Impact of Dataset Size on Classification Performance: An Empirical Evaluation in the Medical Domain

(2021) Alhanoof Althnian et al.   Applied Sciences-Basel

Endocrine Disrupting Chemicals and Thyroid Cancer: An Overview

(2021) Mathilda Alsen et al.   Toxics

Trade-off Predictivity and Explainability for Machine-Learning Powered Predictive Toxicology: An in-Depth Investigation with Tox21 Data Sets

(2021) Leihong Wu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

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

(2021) Dejun Jiang et al.   Journal of Cheminformatics

Developing QSAR Models with Defined Applicability Domains on PPARγ Binding Affinity Using Large Data Sets and Machine Learning Algorithms

(2021) Zhongyu Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

SepPCNET: Deeping Learning on a 3D Surface Electrostatic Potential Point Cloud for Enhanced Toxicity Classification and Its Application to Suspected Environmental Estrogens

(2021) Liguo Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Applicability Domains Enhance Application of PPARγ Agonist Classifiers Trained by Drug-like Compounds to Environmental Chemicals

(2020) Zhongyu Wang et al.   CHEMICAL RESEARCH IN TOXICOLOGY

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

(2020) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories

(2020) Zhanyun Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Learning from the past and considering the future of chemicals in the environment

(2020) Andrew C. Johnson et al.   SCIENCE

Tracking complex mixtures of chemicals in our changing environment

(2020) Beate I. Escher et al.   SCIENCE

Screening new persistent and bioaccumulative organics in China’s inventory of industrial chemicals

(2020) Xianming Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Discriminant models on mitochondrial toxicity improved by consensus modeling and resolving imbalance in training

(2020) Weihao Tang et al.   CHEMOSPHERE

Molecular Image-Based Prediction Models of Nuclear Receptor Agonists and Antagonists Using the DeepSnap-Deep Learning Approach with the Tox21 10K Library

(2020) Yasunari Matsuzaka et al.   MOLECULES

Endocrine-disrupting chemicals: implications for human health

(2020) Linda G Kahn et al.   Lancet Diabetes & Endocrinology

Prediction of the Joint Toxicity of Multiple Engineered Nanoparticles: The Integration of Classic Mixture Models and In Silico Methods

(2020) Fan Zhang et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Pentabromoethylbenzene Exposure Induces Transcriptome Aberration and Thyroid Dysfunction: In Vitro, in Silico, and in Vivo Investigations

(2020) Liping Lu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A Toxicity Prediction Tool for Potential Agonist/Antagonist Activities in Molecular Initiating Events Based on Chemical Structures

(2020) Kota Kurosaki et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

(2020) Ting Li et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A Systematic Review on Imbalanced Data Challenges in Machine Learning

(2019) Harsurinder Kaur et al.   ACM COMPUTING SURVEYS

Pushing the Boundaries of Molecular Representation for Drug Discovery with the Graph Attention Mechanism

(2019) Zhaoping Xiong et al.   JOURNAL OF MEDICINAL CHEMISTRY

Consensus on the key characteristics of endocrine-disrupting chemicals as a basis for hazard identification

(2019) Michele A. La Merrill et al.   Nature Reviews Endocrinology

General Approach to Estimate Error Bars for Quantitative Structure–Activity Relationship Predictions of Molecular Activity

(2018) Ruifeng Liu et al.   Journal of Chemical Information and Modeling

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

Disruption in Thyroid Signaling Pathway: A Mechanism for the Effect of Endocrine-Disrupting Chemicals on Child Neurodevelopment

(2018) Akhgar Ghassabian et al.   Frontiers in Endocrinology

Molecular Similarity-Based Domain Applicability Metric Efficiently Identifies Out-of-Domain Compounds

(2018) Ruifeng Liu et al.   Journal of Chemical Information and Modeling

Chemoinformatic Classification Methods and their Applicability Domain

(2016) Miriam Mathea et al.   Molecular Informatics

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

(2016) Yannick Djoumbou Feunang et al.   Journal of Cheminformatics

Molecular fingerprint similarity search in virtual screening

(2015) Adrià Cereto-Massagué et al.   METHODS

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

(2014) Alexey V. Zakharov et al.   Journal of Chemical Information and Modeling

Novel Insights on Thyroid-Stimulating Hormone Receptor Signal Transduction

(2013) Gunnar Kleinau et al.   ENDOCRINE REVIEWS

Exploring Activity Cliffs in Medicinal Chemistry

(2012) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

The insecticide 1,1,1-trichloro-2,2-bis(p-chlorophenyl) ethane (DDT) alters the membrane raft location of the TSH receptor stably expressed in Chinese hamster ovary cells

(2011) Francesca De Gregorio et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Thyroid disruptor 1,1,1-trichloro-2,2-bis(p-chlorophenyl)ethane (DDT) prevents internalization of TSH receptor

(2009) S. Picchietti et al.   CELL AND TISSUE RESEARCH

Small-molecule agonists for the thyrotropin receptor stimulate thyroid function in human thyrocytes and mice

(2009) S. Neumann et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Chemical substructures that enrich for biological activity

(2008) Justin Klekota et al.   BIOINFORMATICS