Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction

Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Datasets

(2019) Jan Wenzel 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

Deep residual learning for image steganalysis

(2017) Songtao Wu et al.   MULTIMEDIA TOOLS AND APPLICATIONS

Mastering the game of Go without human knowledge

(2017) David Silver et al.   NATURE

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

(2017) Marwin H. S. Segler et al.   ACS Central Science

Molecular graph convolutions: moving beyond fingerprints

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

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

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

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

Deep learning

(2015) Yann LeCun et al.   NATURE

ChEMBL web services: streamlining access to drug discovery data and utilities

(2015) Mark Davies et al.   NUCLEIC ACIDS RESEARCH

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

In Silico Modeling of Nonspecific Binding to Human Liver Microsomes

(2008) H. Gao et al.   DRUG METABOLISM AND DISPOSITION