Opportunities and challenges using artificial intelligence in ADME/Tox

Comparing and Validating Machine Learning Models for Mycobacterium tuberculosis Drug Discovery

(2018) Thomas Lane et al.   MOLECULAR PHARMACEUTICS

Geometric Deep Learning Autonomously Learns Chemical Features That Outperform Those Engineered by Domain Experts

(2018) Patrick Hop et al.   MOLECULAR PHARMACEUTICS

Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction

(2018) Daniel P. Russo et al.   MOLECULAR PHARMACEUTICS

Machine learning for molecular and materials science

(2018) Keith T. Butler et al.   NATURE

Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC50s for Realistically Novel Compounds

(2017) Eric J. Martin et al.   Journal of Chemical Information and Modeling

Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition

(2017) Andreas Verras et al.   Journal of Chemical Information and Modeling

Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening

(2017) Spencer S. Ericksen et al.   Journal of Chemical Information and Modeling

Chembench: A Publicly Accessible, Integrated Cheminformatics Portal

(2017) Stephen J. Capuzzi et al.   Journal of Chemical Information and Modeling

Demystifying Multitask Deep Neural Networks for Quantitative Structure–Activity Relationships

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

Is Multitask Deep Learning Practical for Pharma?

(2017) Bharath Ramsundar et al.   Journal of Chemical Information and Modeling

Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Validation of Early Human Dose Prediction: A Key Metric for Compound Progression in Drug Discovery

(2016) Ken M. Page   MOLECULAR PHARMACEUTICS

ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches

(2016) Shuangquan Wang et al.   MOLECULAR PHARMACEUTICS

The Next Era: Deep Learning in Pharmaceutical Research

(2016) Sean Ekins   PHARMACEUTICAL RESEARCH

On a simple approach for determining applicability domain of QSAR models

(2015) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

Time dependent analysis of assay comparability: a novel approach to understand intra- and inter-site variability over time

(2015) Susanne Winiwarter et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data

(2015) Alex M Clark et al.   Journal of Cheminformatics

The role of pharmacokinetic studies in drug discovery: where are we now, how did we get here and where are we going?

(2014) Peter JH Webborn   Future Medicinal Chemistry

Using Random Forest To Model the Domain Applicability of Another Random Forest Model

(2013) Robert P. Sheridan   Journal of Chemical Information and Modeling

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

Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent Inhibition

(2010) Michael Zientek et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Evolving molecules using multi-objective optimization: applying to ADME/Tox

(2010) Sean Ekins et al.   DRUG DISCOVERY TODAY

Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

(2010) R. R. Gupta et al.   DRUG METABOLISM AND DISPOSITION

Precompetitive preclinical ADME/Tox data: set it free on the web to facilitate computational model building and assist drug development

(2009) Sean Ekins et al.   LAB ON A CHIP

In silico prediction of mitochondrial toxicity by using GA-CG-SVM approach

(2008) Hui Zhang et al.   TOXICOLOGY IN VITRO