Performance of Deep and Shallow Neural Networks, the Universal Approximation Theorem, Activity Cliffs, and QSAR

Gene expression inference with deep learning

(2016) Yifei Chen et al.   BIOINFORMATICS

Discovery and Optimization of Materials Using Evolutionary Approaches

(2016) Tu C. Le et al.   CHEMICAL REVIEWS

A renaissance of neural networks in drug discovery

(2016) Igor I. Baskin et al.   Expert Opinion on Drug Discovery

Have artificial neural networks met expectations in drug discovery as implemented in QSAR framework?

(2016) Dimitar Dobchev et al.   Expert Opinion on Drug Discovery

Understanding the Roles of the “Two QSARs”

(2016) Toshio Fujita et al.   Journal of Chemical Information and Modeling

Deep learning for computational biology

(2016) Christof Angermueller et al.   Molecular Systems Biology

The Next Era: Deep Learning in Pharmaceutical Research

(2016) Sean Ekins   PHARMACEUTICAL RESEARCH

A Bright Future for Evolutionary Methods in Drug Design

(2015) Tu C. Le et al.   ChemMedChem

Crowdsourcing in pharma: a strategic framework

(2015) Jörg Bentzien et al.   DRUG DISCOVERY TODAY

Relevance Vector Machines: Sparse Classification Methods for QSAR

(2015) Frank R. Burden et al.   Journal of Chemical Information and Modeling

Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models

(2015) D. L. J. Alexander 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

Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?

(2014) Maykel Cruz-Monteagudo et al.   DRUG DISCOVERY TODAY

Impact of distance-based metric learning on classification and visualization model performance and structure–activity landscapes

(2014) Natalia V. Kireeva et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties

(2012) Tu Le et al.   CHEMICAL REVIEWS

Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds

(2012) Dagmar Stumpfe et al.   Journal of Chemical Information and Modeling

Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions

(2012) Bin Chen et al.   Journal of Chemical Information and Modeling

Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes

(2012) Chi-Yu Shao et al.   Journal of Chemical Information and Modeling

Exploring Activity Cliffs in Medicinal Chemistry

(2012) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pharmaceutical Perspectives of Nonlinear QSAR Strategies

(2010) Lisa Michielan et al.   Journal of Chemical Information and Modeling

How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review

(2009) T. Scior et al.   CURRENT MEDICINAL CHEMISTRY

An Optimal Self-Pruning Neural Network and Nonlinear Descriptor Selection in QSAR

(2009) Frank R. Burden et al.   Quantitative structure-activity relationships & combinatorial science

Optimal Sparse Descriptor Selection for QSAR Using Bayesian Methods

(2009) F. R. Burden et al.   Quantitative structure-activity relationships & combinatorial science