Leveraging high-throughput screening data, deep neural networks, and conditional generative adversarial networks to advance predictive toxicology

DeepSnap-Deep Learning Approach Predicts Progesterone Receptor Antagonist Activity With High Performance

(2020) Yasunari Matsuzaka et al.   Frontiers in Bioengineering and Biotechnology

Revealing cytotoxic substructures in molecules using deep learning

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

Managing computational complexity using surrogate models: a critical review

(2020) Reza Alizadeh et al.   RESEARCH IN ENGINEERING DESIGN

Development of improved QSAR models for predicting the outcome of the in vivo micronucleus genetic toxicity assay

(2020) Jae Wook Yoo et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

A review on machine learning methods for in silico toxicity prediction

(2019) Gabriel Idakwo et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

Exploiting machine learning for end-to-end drug discovery and development

(2019) Sean Ekins et al.   NATURE MATERIALS

In Silico Toxicology Data Resources to Support Read-Across and (Q)SAR

(2019) Gopal Pawar et al.   Frontiers in Pharmacology

Toxicity Prediction Method Based on Multi-Channel Convolutional Neural Network

(2019) Yuan et al.   MOLECULES

Deep Learning-Based Structure-Activity Relationship Modeling for Multi-Category Toxicity Classification: A Case Study of 10K Tox21 Chemicals With High-Throughput Cell-Based Androgen Receptor Bioassay Data

(2019) Gabriel Idakwo et al.   Frontiers in Physiology

Reinforced Adversarial Neural Computer for de Novo Molecular Design

(2018) Evgeny Putin et al.   Journal of Chemical Information and Modeling

Large-scale comparison of machine learning methods for drug target prediction on ChEMBL

(2018) Andreas Mayr et al.   Chemical Science

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

(2018) Maya Hirohara et al.   BMC BIOINFORMATICS

Deep learning for computational chemistry

(2017) Garrett B. Goh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

druGAN: An Advanced Generative Adversarial Autoencoder Model for de Novo Generation of New Molecules with Desired Molecular Properties in Silico

(2017) Artur Kadurin et al.   MOLECULAR PHARMACEUTICS

Development of novel in silico model for developmental toxicity assessment by using naïve Bayes classifier method

(2017) Hui Zhang et al.   REPRODUCTIVE TOXICOLOGY

The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

(2017) Antony J. Williams et al.   Journal of Cheminformatics

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

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

Binary classification model to predict developmental toxicity of industrial chemicals in zebrafish

(2016) Mehdi Ghorbanzadeh et al.   JOURNAL OF CHEMOMETRICS

Aggregate entropy scoring for quantifying activity across endpoints with irregular correlation structure

(2016) Guozhu Zhang et al.   REPRODUCTIVE TOXICOLOGY

New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling

(2015) Chihae Yang et al.   Journal of Chemical Information and Modeling

Advanced Morphological — Behavioral Test Platform Reveals Neurodevelopmental Defects in Embryonic Zebrafish Exposed to Comprehensive Suite of Halogenated and Organophosphate Flame Retardants

(2015) Pamela D. Noyes et al.   TOXICOLOGICAL SCIENCES

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Multidimensional In Vivo Hazard Assessment Using Zebrafish

(2013) Lisa Truong et al.   TOXICOLOGICAL SCIENCES

Progress in computational toxicology

(2013) Sean Ekins   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Learning to Predict Physical Properties using Sums of Separable Functions

(2011) Mayeul d'Avezac et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Toxicity Testing in the 21st Century: A Vision and a Strategy

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

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

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

Understanding and using sensitivity, specificity and predictive values

(2009) Rajul Parikh et al.   INDIAN JOURNAL OF OPHTHALMOLOGY

About the relationship between ROC curves and Cohen's kappa

(2007) Arie Ben-David   ENGINEERING APPLICATIONS OF ARTIFICIAL INTELLIGENCE