Deep Learning Model for Identifying Critical Structural Motifs in Potential Endocrine Disruptors

Revealing cytotoxic substructures in molecules using deep learning

(2020) Henry E. Webel et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Artificial Intelligence Distinguishes COVID-19 from Community Acquired Pneumonia on Chest CT

(2020) Lin Li et al.   RADIOLOGY

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

(2020) Jon Paul Janet et al.   ACS Central Science

Identifying Structure–Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism

(2019) Shuangjia Zheng et al.   Journal of Chemical Information and Modeling

Accelerated Discovery of Large Electrostrains in BaTiO3 -Based Piezoelectrics Using Active Learning

(2018) Ruihao Yuan et al.   ADVANCED MATERIALS

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

Classification of the Clinical Images for Benign and Malignant Cutaneous Tumors Using a Deep Learning Algorithm

(2018) Seung Seog Han et al.   JOURNAL OF INVESTIGATIVE DERMATOLOGY

The US Federal Tox21 Program: A strategic and operational plan for continued leadership

(2018) Russell Thomas   ALTEX-Alternatives to Animal Experimentation

Automatic Knee Osteoarthritis Diagnosis from Plain Radiographs: A Deep Learning-Based Approach

(2018) Aleksei Tiulpin et al.   Scientific Reports

Action Recognition in Video Sequences using Deep Bi-Directional LSTM With CNN Features

(2018) Amin Ullah et al.   IEEE Access

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

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

Applications of Machine Learning Methods in Drug Toxicity Prediction

(2018) Li Zhang et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Machine Learning Based Toxicity Prediction: From Chemical Structural Description to Transcriptome Analysis

(2018) Yunyi Wu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Toxic Colors: The Use of Deep Learning for Predicting Toxicity of Compounds Merely from Their Graphic Images

(2018) Michael Fernandez et al.   Journal of Chemical Information and Modeling

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Prediction Is a Balancing Act: Importance of Sampling Methods to Balance Sensitivity and Specificity of Predictive Models Based on Imbalanced Chemical Data Sets

(2018) Priyanka Banerjee et al.   Frontiers in Chemistry

Convolutional neural network based on SMILES representation of compounds for detecting chemical motif

(2018) Maya Hirohara et al.   BMC BIOINFORMATICS

Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction

(2017) Youjun Xu et al.   Journal of Chemical Information and Modeling

Modelling compound cytotoxicity using conformal prediction and PubChem HTS data

(2017) Fredrik Svensson et al.   Toxicology Research

ToxCast Chemical Landscape: Paving the Road to 21st Century Toxicology

(2016) Ann M. Richard et al.   CHEMICAL RESEARCH IN TOXICOLOGY

CERAPP: Collaborative Estrogen Receptor Activity Prediction Project

(2016) Kamel Mansouri et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Alarms about structural alerts

(2016) Vinicius M. Alves et al.   GREEN CHEMISTRY

Boosted Near-miss Under-sampling on SVM ensembles for concept detection in large-scale imbalanced datasets

(2016) Lei Bao et al.   NEUROCOMPUTING

Active-learning strategies in computer-assisted drug discovery

(2015) Daniel Reker et al.   DRUG DISCOVERY TODAY

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

Quantitative High-Throughput Profiling of Environmental Chemicals and Drugs that Modulate Farnesoid X Receptor

(2014) Chia-Wen Hsu et al.   Scientific Reports

Profiling of the Tox21 10K compound library for agonists and antagonists of the estrogen receptor alpha signaling pathway

(2014) Ruili Huang et al.   Scientific Reports

The Tox21 robotic platform for the assessment of environmental chemicals – from vision to reality

(2013) Matias S. Attene-Ramos et al.   DRUG DISCOVERY TODAY

Improving the Human Hazard Characterization of Chemicals: A Tox21 Update

(2013) Raymond R. Tice et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

EADB: An Estrogenic Activity Database for Assessing Potential Endocrine Activity

(2013) Jie Shen et al.   TOXICOLOGICAL SCIENCES

Update on EPA’s ToxCast Program: Providing High Throughput Decision Support Tools for Chemical Risk Management

(2012) Robert Kavlock et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Endocrine Disruptors: From Endocrine to Metabolic Disruption

(2011) Cristina Casals-Casas et al.   Annual Review of Physiology

Structural Alert/Reactive Metabolite Concept as Applied in Medicinal Chemistry to Mitigate the Risk of Idiosyncratic Drug Toxicity: A Perspective Based on the Critical Examination of Trends in the Top 200 Drugs Marketed in the United States

(2011) Antonia F. Stepan et al.   CHEMICAL RESEARCH IN TOXICOLOGY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Understanding bag-of-words model: a statistical framework

(2010) Yin Zhang et al.   International Journal of Machine Learning and Cybernetics

In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project

(2009) Richard S. Judson et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Cluster-based under-sampling approaches for imbalanced data distributions

(2008) Show-Jane Yen et al.   EXPERT SYSTEMS WITH APPLICATIONS

Exploratory Undersampling for Class-Imbalance Learning

(2008) Xu-Ying Liu et al.   IEEE TRANSACTIONS ON SYSTEMS MAN AND CYBERNETICS PART B-CYBERNETICS

Toxicity Testing in the 21st Century: Implications for Human Health Risk Assessment

(2008) Robert J. Kavlock et al.   RISK ANALYSIS

Transforming Environmental Health Protection

(2008) Francis S. Collins et al.   SCIENCE