Novel applications of Machine Learning in cheminformatics

Can we accelerate medicinal chemistry by augmenting the chemist with Big Data and artificial intelligence?

(2018) Edward J. Griffen et al.   DRUG DISCOVERY TODAY

The rise of deep learning in drug discovery

(2018) Hongming Chen et al.   DRUG DISCOVERY TODAY

Predicting skin sensitizers with confidence — Using conformal prediction to determine applicability domain of GARD

(2018) Andy Forreryd et al.   TOXICOLOGY IN VITRO

Effect of missing data on multitask prediction methods

(2018) Antonio de la Vega de León et al.   Journal of Cheminformatics

Maximizing gain in high-throughput screening using conformal prediction

(2018) Fredrik Svensson et al.   Journal of Cheminformatics

Efficient iterative virtual screening with Apache Spark and conformal prediction

(2018) Laeeq Ahmed et al.   Journal of Cheminformatics

Drug discovery and development in the era of Big Data

(2016) Jürgen Bajorath et al.   Future Medicinal Chemistry

The ChEMBL database in 2017

(2016) Anna Gaulton et al.   NUCLEIC ACIDS RESEARCH

The Next Era: Deep Learning in Pharmaceutical Research

(2016) Sean Ekins   PHARMACEUTICAL RESEARCH

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

(2014) Ulf Norinder et al.   Journal of Chemical Information and Modeling