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

Maintenance intervention predictions using entity-embedding neural networks

(2020) Zaharah Allah Bukhsh et al.   AUTOMATION IN CONSTRUCTION

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

In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models

(2019) Lixia Sun et al.   Journal of Chemical Information and Modeling

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

KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images

(2019) Isidro Cortés-Ciriano et al.   Journal of Cheminformatics

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

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

3D Molecular Representations Based on the Wave Transform for Convolutional Neural Networks

(2018) Denis Kuzminykh et al.   MOLECULAR PHARMACEUTICS

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Avoiding common pitfalls in machine learning omic data science

(2018) Andrew E. Teschendorff   NATURE MATERIALS

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Effects of Atrazine on Estrogen Receptor α– and G Protein–Coupled Receptor 30–Mediated Signaling and Proliferation in Cancer Cells and Cancer-Associated Fibroblasts

(2015) Lidia Albanito et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Deep learning

(2015) Yann LeCun et al.   NATURE

Integrated Model of Chemical Perturbations of a Biological Pathway Using 18In VitroHigh-Throughput Screening Assays for the Estrogen Receptor

(2015) Richard S. Judson et al.   TOXICOLOGICAL SCIENCES

Predictive Endocrine Testing in the 21st Century Using in Vitro Assays of Estrogen Receptor Signaling Responses

(2014) Daniel M. Rotroff et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

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

An efficient algorithm coupled with synthetic minority over-sampling technique to classify imbalanced PubChem BioAssay data

(2013) Ming Hao et al.   ANALYTICA CHIMICA ACTA

Representation Learning: A Review and New Perspectives

(2013) Y. Bengio et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space

(2013) Alexios Koutsoukas et al.   Journal of Chemical Information and Modeling

Binary Classification of a Large Collection of Environmental Chemicals from Estrogen Receptor Assays by Quantitative Structure–Activity Relationship and Machine Learning Methods

(2013) Qingda Zang et al.   Journal of Chemical Information and Modeling

Aggregating Data for Computational Toxicology Applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

(2012) Richard S. Judson et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Quantitative analysis of molecular surface based on improved Marching Tetrahedra algorithm

(2012) Tian Lu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010

(2011) Sarah Adler et al.   ARCHIVES OF TOXICOLOGY

Estimating Toxicity-Related Biological Pathway Altering Doses for High-Throughput Chemical Risk Assessment

(2011) Richard S. Judson et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Role of pocket flexibility in the modulation of estrogen receptor alpha by key residue arginine 394

(2010) Yunsong Mu et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Computational Toxicology as Implemented by the U.S. EPA: Providing High Throughput Decision Support Tools for Screening and Assessing Chemical Exposure, Hazard and Risk

(2010) Robert Kavlock et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS