Given the tremendous growth of bioactivity databases, the use of computational tools to
predict protein targets of small molecules has been gaining importance in recent years …

Target identification for bioactive molecules augments modern drug discovery efforts in a
range of applications, from the elaboration of mode‐of‐action of drugs to the drug …

Protein classification typically uses structural, sequence or functional similarity. Here we
introduce an orthogonal method that organizes proteins by ligand similarity, focusing on the …

Background While a large body of work exists on comparing and benchmarking descriptors
of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in …

Current methods of G protein coupled receptors (GPCRs) phylogenetic classification are
sequence based and therefore inappropriate for highly divergent sequences, sharing low …

Understanding the pharmacological similarity of G protein–coupled receptors (GPCRs) is
paramount for predicting ligand off-target effects, drug repurposing, and ligand discovery for …

Any aspect of cell activity is regulated by extracellular signals that are recognized, decoded,
and transduced inside the cell via different classes of plasma membrane receptors. 1À3 G …

The sequencing of the human genome has fueled the last decade of work to functionally
characterize genome content. An important subset of genes encodes membrane proteins …

We report on the integration of pharmacological data and homology information for a large
scale analysis of small molecule binding to related targets. Differences in small molecule …

The degree of applicability of chemogenomic approaches to protein families depends on the
accuracy and completeness of pharmacological data and the corresponding level of …