Closed-loop discovery platform integration is needed for artificial intelligence to make an impact in drug discovery

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Opportunities and obstacles for deep learning in biology and medicine

(2018) Travers Ching et al.   Journal of the Royal Society Interface

Digitization of multistep organic synthesis in reactionware for on-demand pharmaceuticals

(2018) Philip J. Kitson et al.   SCIENCE

Accelerating the discovery of materials for clean energy in the era of smart automation

(2018) Daniel P. Tabor et al.   Nature Reviews Materials

Inverse molecular design using machine learning: Generative models for matter engineering

(2018) Benjamin Sanchez-Lengeling et al.   SCIENCE

Deep-Learning-Based Drug–Target Interaction Prediction

(2017) Ming Wen et al.   JOURNAL OF PROTEOME RESEARCH

Automating drug discovery

(2017) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

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

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

Integrated Platform for Expedited Synthesis–Purification–Testing of Small Molecule Libraries

(2017) Aleksandra Baranczak et al.   ACS Medicinal Chemistry Letters

Innovation in the pharmaceutical industry: New estimates of R&D costs

(2016) Joseph A. DiMasi et al.   JOURNAL OF HEALTH ECONOMICS

Deep Learning Applications for Predicting Pharmacological Properties of Drugs and Drug Repurposing Using Transcriptomic Data

(2016) Alexander Aliper et al.   MOLECULAR PHARMACEUTICS

Autonomy in materials research: a case study in carbon nanotube growth

(2016) Pavel Nikolaev et al.   npj Computational Materials

Organic Synthesis: March of the Machines

(2015) Steven V. Ley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The phenotypic screening pendulum swings

(2015) Asher Mullard   NATURE REVIEWS DRUG DISCOVERY

Synthesis of many different types of organic small molecules using one automated process

(2015) J. Li et al.   SCIENCE

A remote-controlled adaptive medchem lab: an innovative approach to enable drug discovery in the 21st Century

(2013) Alexander G. Godfrey et al.   DRUG DISCOVERY TODAY

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

How were new medicines discovered?

(2011) David C. Swinney et al.   NATURE REVIEWS DRUG DISCOVERY