Deep reinforcement learning for de novo drug design

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

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

Protein–Ligand Scoring with Convolutional Neural Networks

(2017) Matthew Ragoza et al.   Journal of Chemical Information and Modeling

Bayesian molecular design with a chemical language model

(2017) Hisaki Ikebata et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Artificial Intelligence in Precision Cardiovascular Medicine

(2017) Chayakrit Krittanawong et al.   JOURNAL OF THE AMERICAN COLLEGE OF CARDIOLOGY

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

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

Quantum-chemical insights from deep tensor neural networks

(2017) Kristof T. Schütt et al.   Nature Communications

Low Data Drug Discovery with One-Shot Learning

(2017) Han Altae-Tran et al.   ACS Central Science

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

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

Reinforcement renaissance

(2016) Marina Krakovsky   COMMUNICATIONS OF THE ACM

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)

(2016) Tomoyuki Miyao et al.   Journal of Chemical Information and Modeling

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

(2016) Alexander Aliper et al.   MOLECULAR PHARMACEUTICS

Mastering the game of Go with deep neural networks and tree search

(2016) David Silver et al.   NATURE

PubChem BioAssay: 2017 update

(2016) Yanli Wang et al.   NUCLEIC ACIDS RESEARCH

Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors

(2016) D. Reker et al.   Chemical Science

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

(2016) Artur Kadurin et al.   Oncotarget

The End of Radiology? Three Threats to the Future Practice of Radiology

(2016) Katie Chockley et al.   Journal of the American College of Radiology

Active-learning strategies in computer-assisted drug discovery

(2015) Daniel Reker et al.   DRUG DISCOVERY TODAY

Deep Learning in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics

How Accurately Can We Predict the Melting Points of Drug-like Compounds?

(2014) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Amplify scientific discovery with artificial intelligence

(2014) Y. Gil et al.   SCIENCE

Estimation of the size of drug-like chemical space based on GDB-17 data

(2013) P. G. Polishchuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

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

The ChEMBL bioactivity database: an update

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

ZINC: A Free Tool to Discover Chemistry for Biology

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

Automated design of ligands to polypharmacological profiles

(2012) Jérémy Besnard et al.   NATURE

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

(2012) Noel M O’Boyle   Journal of Cheminformatics

Multiobjective evolutionary algorithms to identify highly autocorrelated areas: the case of spatial distribution in financially compromised farms

(2011) Carlos R. García-Alonso et al.   ANNALS OF OPERATIONS RESEARCH

Privileged scaffolds for library design and drug discovery

(2010) Matthew E Welsch et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs

(2010) Imran S. Haque et al.   Journal of Chemical Information and Modeling

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics