Deep-learning: investigating deep neural networks hyper-parameters and comparison of performance to shallow methods for modeling bioactivity data

A comprehensive company database analysis of biological assay variability

(2016) Christian Kramer et al.   DRUG DISCOVERY TODAY

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

(2016) Alexander Aliper et al.   MOLECULAR PHARMACEUTICS

Deep Learning for Drug-Induced Liver Injury

(2015) Youjun Xu et al.   Journal of Chemical Information and Modeling

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

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

Deep Learning in Drug Discovery

(2015) Erik Gawehn et al.   Molecular Informatics

Deep learning

(2015) Yann LeCun et al.   NATURE

Benchmarking Study of Parameter Variation When Using Signature Fingerprints Together with Support Vector Machines

(2014) Jonathan Alvarsson et al.   Journal of Chemical Information and Modeling

Machine learning methods in chemoinformatics

(2014) John B. O. Mitchell   Wiley Interdisciplinary Reviews-Computational Molecular Science

Representation Learning: A Review and New Perspectives

(2013) Y. Bengio et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

The ChEMBL bioactivity database: an update

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

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

(Q)SAR Modeling and Safety Assessment in Regulatory Review

(2012) N L Kruhlak et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Towards a gold standard: regarding quality in public domain chemistry databases and approaches to improving the situation

(2012) Antony J. Williams et al.   DRUG DISCOVERY TODAY

The Experimental Uncertainty of Heterogeneous Public Ki Data

(2012) Christian Kramer et al.   JOURNAL OF MEDICINAL CHEMISTRY

LIBSVM

(2012) Chih-Chung Chang et al.   ACM Transactions on Intelligent Systems and Technology

Analysis of Commercial and Public Bioactivity Databases

(2011) Pekka Tiikkainen et al.   Journal of Chemical Information and Modeling

From in silico target prediction to multi-target drug design: Current databases, methods and applications

(2011) Alexios Koutsoukas et al.   Journal of Proteomics

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Interpreting linear support vector machine models with heat map molecule coloring

(2011) Lars Rosenbaum et al.   Journal of Cheminformatics

Deep Machine Learning - A New Frontier in Artificial Intelligence Research [Research Frontier]

(2010) I Arel et al.   IEEE Computational Intelligence Magazine

Extended-Connectivity Fingerprints

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

Deep, Big, Simple Neural Nets for Handwritten Digit Recognition

(2010) Dan Claudiu Cireşan et al.   NEURAL COMPUTATION

Computational toxicology—a tool for early safety evaluation

(2009) Cédric Merlot   DRUG DISCOVERY TODAY

How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space

(2009) Andreas Bender et al.   Journal of Chemical Information and Modeling

Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data

(2009) Lars Carlsson et al.   Journal of Chemical Information and Modeling

On the interpretation and interpretability of quantitative structure–activity relationship models

(2008) Rajarshi Guha   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

GPU Computing

(2008) J.D. Owens et al.   PROCEEDINGS OF THE IEEE