De Novo Design of Bioactive Small Molecules by Artificial Intelligence

A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis

(2017) Jurema Schmidt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery

(2017) Ewgenij Proschak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

(2017) Tomoyuki Miyao et al.   Molecular Informatics

Generative Recurrent Networks for De Novo Drug Design

(2017) Anvita Gupta et al.   Molecular Informatics

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

De Novo Design at the Edge of Chaos

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

SureChEMBL: a large-scale, chemically annotated patent document database

(2015) George Papadatos et al.   NUCLEIC ACIDS RESEARCH

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

(2014) D. Reker et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH