Artificial intelligence in drug discovery

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory

(2018) Tomasz Klucznik et al.   Chem

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Deep learning for computational chemistry

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

Automating drug discovery

(2017) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

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

Active-learning strategies in computer-assisted drug discovery

(2015) Daniel Reker et al.   DRUG DISCOVERY TODAY

MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation

(2015) Nicholas C. Firth et al.   Journal of Chemical Information and Modeling

Human-level control through deep reinforcement learning

(2015) Volodymyr Mnih et al.   NATURE

DOGS: Reaction-Driven de novo Design of Bioactive Compounds

(2012) Markus Hartenfeller et al.   PLoS Computational Biology