Generative Models for Artificially-intelligent Molecular Design

Deep learning for computational chemistry

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

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

(2017) Alexandru Korotcov et al.   MOLECULAR PHARMACEUTICS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

A renaissance of neural networks in drug discovery

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

De Novo Design at the Edge of Chaos

(2016) Petra Schneider et al.   JOURNAL OF MEDICINAL CHEMISTRY

Performance of Deep and Shallow Neural Networks, the Universal Approximation Theorem, Activity Cliffs, and QSAR

(2016) David A. Winkler et al.   Molecular Informatics

Applications of Deep Learning in Biomedicine

(2016) Polina Mamoshina et al.   MOLECULAR PHARMACEUTICS

The Next Era: Deep Learning in Pharmaceutical Research

(2016) Sean Ekins   PHARMACEUTICAL 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 in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics

A new modeling approach for quantifying expert opinion in the drug discovery process

(2015) Ariel Alonso et al.   STATISTICS IN MEDICINE

Generative Models for Chemical Structures

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