Accelerating Therapeutics for Opportunities in Medicine: A Paradigm Shift in Drug Discovery

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

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design

(2019) Niclas Ståhl et al.   Journal of Chemical Information and Modeling

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

Molecular Generative Model Based on an Adversarially Regularized Autoencoder

(2019) Seung Hwan Hong et al.   Journal of Chemical Information and Modeling

Rethinking drug design in the artificial intelligence era

(2019) Petra Schneider et al.   NATURE REVIEWS DRUG DISCOVERY

The Current Status of Drug Discovery and Development as Originated in US Academia: The Influence of Industrial and Academic Collaboration on Drug Discovery and Development

(2018) Tohru Takebe et al.   CTS-Clinical and Translational Science

Reinforced Adversarial Neural Computer for de Novo Molecular Design

(2018) Evgeny Putin et al.   Journal of Chemical Information and Modeling

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

(2018) Daniel Merk et al.   Molecular Informatics

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

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

Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery

(2018) Daniil Polykovskiy et al.   MOLECULAR PHARMACEUTICS

Be open about drug failures to speed up research

(2018) Enrica Alteri et al.   NATURE

PotentialNet for Molecular Property Prediction

(2018) Evan N. Feinberg et al.   ACS Central Science

Application of Generative Autoencoder in De Novo Molecular Design

(2017) Thomas Blaschke et al.   Molecular Informatics

Molecular de-novo design through deep reinforcement learning

(2017) Marcus Olivecrona et al.   Journal of Cheminformatics

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

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

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

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

Data sharing: Access all areas

(2016) Brian Owens   NATURE

The cornucopia of meaningful leads: Applying deep adversarial autoencoders for new molecule development in oncology

(2016) Artur Kadurin et al.   Oncotarget

Catalyzing the critical path initiative: FDA's progress in drug development activities

(2015) A Parekh et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

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

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

Mitigating risk in academic preclinical drug discovery

(2015) Jayme L. Dahlin et al.   NATURE REVIEWS DRUG DISCOVERY

Does size matter in R&D productivity? If not, what does?

(2013) Michael Ringel et al.   NATURE REVIEWS DRUG DISCOVERY

Bringing together the academic drug discovery community

(2013) Barbara S. Slusher et al.   NATURE REVIEWS DRUG DISCOVERY

Curing Consortium Fatigue

(2013) M. Papadaki et al.   Science Translational Medicine

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Is open innovation the way forward for big pharma?

(2010) Jackie Hunter et al.   NATURE REVIEWS DRUG DISCOVERY

How to improve R&D productivity: the pharmaceutical industry's grand challenge

(2010) Steven M. Paul et al.   NATURE REVIEWS DRUG DISCOVERY

Opening Up to Precompetitive Collaboration

(2010) J. S. Altshuler et al.   Science Translational Medicine

Lessons from 60 years of pharmaceutical innovation

(2009) Bernard Munos   NATURE REVIEWS DRUG DISCOVERY