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

Predicting Solute Descriptors for Organic Chemicals by a Deep Neural Network (DNN) Using Basic Chemical Structures and a Surrogate Metric

(2022) Kai Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

Rapid Screening of Human Transthyretin Disruptors through a Tiered in Silico Approach

(2021) Xianhai Yang et al.   ACS Sustainable Chemistry & Engineering

Revealing Adverse Outcome Pathways from Public High-Throughput Screening Data to Evaluate New Toxicants by a Knowledge-Based Deep Neural Network Approach

(2021) Heather L. Ciallella 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

Green Chemistry: A Framework for a Sustainable Future

(2021) Krishna N. Ganesh et al.   Environmental Science & Technology Letters

Comment on “Screening New Persistent and Bioaccumulative Organics in China’s Inventory of Industrial Chemicals”

(2021) Karluss Thomas   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A Deep Learning Approach to Antibiotic Discovery

(2020) Jonathan M. Stokes et al.   CELL

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

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

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

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

Learning Molecular Representations for Medicinal Chemistry

(2020) Kangway V. Chuang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Potential PBT/POP-Like Chemicals by a Deep Learning Approach Based on 2D Structural Features

(2020) Xiangfei Sun et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Development of classification models for predicting inhibition of mitochondrial fusion and fission using machine learning methods

(2020) Weihao Tang et al.   CHEMOSPHERE

DeepCDR: a hybrid graph convolutional network for predicting cancer drug response

(2020) Qiao Liu et al.   BIOINFORMATICS

Advancing Computational Toxicology in the Big Data Era by Artificial Intelligence: Data-Driven and Mechanism-Driven Modeling for Chemical Toxicity

(2019) Heather L. Ciallella et al.   CHEMICAL RESEARCH IN TOXICOLOGY

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

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

Chemometric modeling to predict air half-life of persistent organic pollutants (POPs)

(2019) Pathan Mohsin Khan et al.   JOURNAL OF HAZARDOUS MATERIALS

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals

(2016) Alessandro Sangion et al.   ENVIRONMENTAL RESEARCH

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

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

PBT assessment and prioritization by PBT Index and consensus modeling: Comparison of screening results from structural models

(2015) Paola Gramatica et al.   ENVIRONMENT INTERNATIONAL

Perspectives on Knowledge Discovery Algorithms Recently Introduced in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging Patterns, and Formal Concept Analysis

(2015) Eleanor J. Gardiner et al.   Journal of Chemical Information and Modeling

Deep learning

(2015) Yann LeCun et al.   NATURE

The Precision-Recall Plot Is More Informative than the ROC Plot When Evaluating Binary Classifiers on Imbalanced Datasets

(2015) Takaya Saito et al.   PLoS One

Screening for PBT Chemicals among the “Existing” and “New” Chemicals of the EU

(2012) Sebastian Strempel et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Extended-Connectivity Fingerprints

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

Activity Landscape Representations for Structure−Activity Relationship Analysis

(2010) Anne Mai Wassermann et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

(2008) Mathias Wawer et al.   JOURNAL OF MEDICINAL CHEMISTRY