Optimization of Molecules via Deep Reinforcement Learning

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

Adversarial Threshold Neural Computer for Molecular de Novo Design

(2018) Evgeny Putin et al.   MOLECULAR PHARMACEUTICS

Molecular generative model based on conditional variational autoencoder for de novo molecular design

(2018) Jaechang Lim et al.   Journal of Cheminformatics

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

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

Multi-objective de novo drug design with conditional graph generative model

(2018) Yibo Li et al.   Journal of Cheminformatics

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

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

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

Human-level control through deep reinforcement learning

(2015) Volodymyr Mnih et al.   NATURE

Scaffold: A Novel Carrier for Cell and Drug Delivery

(2012) Tarun Garg et al.   CRITICAL REVIEWS IN THERAPEUTIC DRUG CARRIER SYSTEMS

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Principles of early drug discovery

(2010) JP Hughes et al.   BRITISH JOURNAL OF PHARMACOLOGY

Extended-Connectivity Fingerprints

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