Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

A Survey of Multi‐Task Learning Methods in Chemoinformatics

(2018) Sergey Sosnin et al.   Molecular Informatics

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

(2017) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

A renaissance of neural networks in drug discovery

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

Molecular graph convolutions: moving beyond fingerprints

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

Electronic spectra from TDDFT and machine learning in chemical space

(2015) Raghunathan Ramakrishnan et al.   JOURNAL OF CHEMICAL PHYSICS

The SIDER database of drugs and side effects

(2015) Michael Kuhn et al.   NUCLEIC ACIDS RESEARCH

Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?

(2014) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling

(2012) Ines Filipa Martins et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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

Neural Network for Graphs: A Contextual Constructive Approach

(2009) A. Micheli   IEEE TRANSACTIONS ON NEURAL NETWORKS

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

(2009) Sebastian G. Rohrer et al.   Journal of Chemical Information and Modeling

The Graph Neural Network Model

(2008) F. Scarselli et al.   IEEE TRANSACTIONS ON NEURAL NETWORKS