A multi-label approach to target prediction taking ligand promiscuity into account

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window

(2013) Alexios Koutsoukas et al.   Journal of Chemical Information and Modeling

Predicting Drug–Target Interactions Using Probabilistic Matrix Factorization

(2013) Murat Can Cobanoglu et al.   Journal of Chemical Information and Modeling

Full “Laplacianised” posterior naive Bayesian algorithm

(2013) Hamse Y Mussa et al.   Journal of Cheminformatics

QSARs, Data and Error in the Modern Age of Drug Discovery

(2012) Christian Kramer et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Predicting the mechanism of phospholipidosis

(2012) Robert Lowe et al.   Journal of Cheminformatics

Cross-Pharmacology Analysis of G Protein-Coupled Receptors

(2011) Ferran Brianso et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier

(2011) Robert Lowe et al.   Journal of Chemical Information and Modeling

Drug Effect Prediction by Polypharmacology-Based Interaction Profiling

(2011) Zoltán Simon 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

Classifier chains for multi-label classification

(2011) Jesse Read et al.   MACHINE LEARNING

An active role for machine learning in drug development

(2011) Robert F Murphy   Nature Chemical Biology

ChEMBL: a large-scale bioactivity database for drug discovery

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

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

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

Classifying Large Chemical Data Sets: Using A Regularized Potential Function Method

(2010) Hamse Y. Mussa et al.   Journal of Chemical Information and Modeling

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

Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates

(2009) Lisa Michielan et al.   Journal of Chemical Information and Modeling

Target Fishing for Chemical Compounds Using Target-Ligand Activity Data and Ranking Based Methods

(2009) Nikil Wale et al.   Journal of Chemical Information and Modeling

Predicting promiscuity

(2009) Andrew L. Hopkins   NATURE

Predicting new molecular targets for known drugs

(2009) Michael J. Keiser et al.   NATURE

Prediction of drug-target interaction networks from the integration of chemical and genomic spaces

(2008) Y. Yamanishi et al.   BIOINFORMATICS

Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics

(2008) Florian Nigsch et al.   Journal of Chemical Information and Modeling

Predictive Activity Profiling of Drugs by Topological-Fragment-Spectra-Based Support Vector Machines

(2008) Kentaro Kawai et al.   Journal of Chemical Information and Modeling

Decision trees for hierarchical multi-label classification

(2008) Celine Vens et al.   MACHINE LEARNING

Data completeness—the Achilles heel of drug-target networks

(2008) Jordi Mestres et al.   NATURE BIOTECHNOLOGY

Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases

(2008) Beth Apsel et al.   Nature Chemical Biology

Network pharmacology: the next paradigm in drug discovery

(2008) Andrew L Hopkins   Nature Chemical Biology

Multilabeled Classification Approach To Find a Plant Source for Terpenoids

(2007) Dimitar Hristozov et al.   Journal of Chemical Information and Modeling