Classifiers and their Metrics Quantified

Active learning for computational chemogenomics

(2017) Daniel Reker et al.   Future Medicinal Chemistry

The power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capability

(2017) Julio Cesar Dias Lopes et al.   Journal of Cheminformatics

Optimal classifier for imbalanced data using Matthews Correlation Coefficient metric

(2017) Sabri Boughorbel et al.   PLoS One

Feasibility of Active Machine Learning for Multiclass Compound Classification

(2016) Tobias Lang et al.   Journal of Chemical Information and Modeling

Oligosaccharyltransferase inhibition induces senescence in RTK-driven tumor cells

(2016) Cecilia Lopez-Sambrooks et al.   Nature Chemical Biology

GLASS: a comprehensive database for experimentally validated GPCR-ligand associations

(2015) Wallace K. B. Chan et al.   BIOINFORMATICS

The ChEMBL bioactivity database: an update

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

Combining multiple classifications of chemical structures using consensus clustering

(2012) Chia-Wei Chu et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Analysis of structure-based virtual screening studies and characterization of identified active compounds

(2012) Peter Ripphausen et al.   Future Medicinal Chemistry

A Comparison of MCC and CEN Error Measures in Multi-Class Prediction

(2012) Giuseppe Jurman et al.   PLoS One

Ask the experts: focus on computational chemistry

(2011)   Future Medicinal Chemistry

A CROC stronger than ROC: measuring, visualizing and optimizing early retrieval

(2010) S. J. Swamidass et al.   BIOINFORMATICS

When is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values

(2010) Pierre Baldi et al.   Journal of Chemical Information and Modeling

Ligand-Based Virtual Screening Using Bayesian Networks

(2010) Ammar Abdo et al.   Journal of Chemical Information and Modeling

Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

(2010) Peter Ripphausen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

A comparison of batch effect removal methods for enhancement of prediction performance using MAQC-II microarray gene expression data

(2010) J Luo et al.   PHARMACOGENOMICS JOURNAL

What has virtual screening ever done for drug discovery?

(2008) David E Clark   Expert Opinion on Drug Discovery

Effect of Data Standardization on Chemical Clustering and Similarity Searching

(2008) Chia-Wei Chu et al.   Journal of Chemical Information and Modeling