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

Transformer-CNN: Swiss knife for QSAR modeling and interpretation

(2020) Pavel Karpov et al.   Journal of Cheminformatics

From Big Data to Artificial Intelligence: chemoinformatics meets new challenges

(2020) Igor V. Tetko et al.   Journal of Cheminformatics

Drug-induced liver injury severity and toxicity (DILIst): binary classification of 1279 drugs by human hepatotoxicity

(2019) Shraddha Thakkar et al.   DRUG DISCOVERY TODAY

Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models

(2019) Alexey V. Zakharov et al.   Journal of Chemical Information and Modeling

Explainable Artificial Intelligence (XAI): Concepts, taxonomies, opportunities and challenges toward responsible AI

(2019) Alejandro Barredo Arrieta et al.   Information Fusion

Deep neural network in QSAR studies using deep belief network

(2018) Fahimeh Ghasemi et al.   APPLIED SOFT COMPUTING

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Neural network and deep-learning algorithms used in QSAR studies: merits and drawbacks

(2018) Fahimeh Ghasemi et al.   DRUG DISCOVERY TODAY

Machine learning of toxicological big data enables read-across structure activity relationships (RASAR) outperforming animal test reproducibility

(2018) Thomas Luechtefeld et al.   TOXICOLOGICAL SCIENCES

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

A Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space

(2018) Sergey Sosnin et al.   Journal of Chemical Information and Modeling

A Survey of Multi‐Task Learning Methods in Chemoinformatics

(2018) Sergey Sosnin et al.   Molecular Informatics

Toxicogenomics: A 2020 Vision

(2018) Zhichao Liu et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

Editorial: Integrative Toxicogenomics: Analytical Strategies to Amalgamate Exposure Effects With Genomic Sciences

(2018) Pierre R. Bushel et al.   Frontiers in Genetics

Integrating Drug’s Mode of Action into Quantitative Structure–Activity Relationships for Improved Prediction of Drug-Induced Liver Injury

(2017) Leihong Wu et al.   Journal of Chemical Information and Modeling

Development of Decision Forest Models for Prediction of Drug-Induced Liver Injury in Humans Using A Large Set of FDA-approved Drugs

(2017) Huixiao Hong et al.   Scientific Reports

ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model

(2016) Sergii Novotarskyi et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A renaissance of neural networks in drug discovery

(2016) Igor I. Baskin et al.   Expert Opinion on Drug Discovery

A Model to predict severity of drug-induced liver injury in humans

(2016) Minjun Chen et al.   HEPATOLOGY

Modelling the Tox21 10 K chemical profiles for in vivo toxicity prediction and mechanism characterization

(2016) Ruili Huang et al.   Nature Communications

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

Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds

(2015) Elena Salmina et al.   MOLECULES

Deep learning

(2015) Yann LeCun et al.   NATURE

High lipophilicity and high daily dose of oral medications are associated with significant risk for drug-induced liver injury

(2012) Minjun Chen et al.   HEPATOLOGY

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Functionality Pattern Matching as an Efficient Complementary Structure/Reaction Search Tool: an Open-Source Approach

(2010) Norbert Haider   MOLECULES

The MicroArray Quality Control (MAQC)-II study of common practices for the development and validation of microarray-based predictive models

(2010)   NATURE BIOTECHNOLOGY

Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics

(2008) Huixiao Hong et al.   Journal of Chemical Information and Modeling