Highlights•Polypharmacology and its exploitation for drug discovery is drawing increasing
interest.•Computational approaches have great potential for predicting the …

It would not be practical to attempt to deal with all the advances that have informed our
understanding of the behavior and functions of this enzyme over the past 90 years. This …

Motivation: Most bioactive molecules perform their action by interacting with proteins or other
macromolecules. However, for a significant fraction of them, the primary target remains …

Undetected overfitting can occur when there are significant redundancies between training
and validation data. We describe AVE, a new measure of training–validation redundancy for …

ChemMapper is an online platform to predict polypharmacology effect and mode of action
for small molecules based on 3D similarity computation. ChemMapper collects> 350 000 …

Quantitative analysis of known drug–target interactions emerged in recent years as a useful
approach for drug repurposing and assessing side effects. In the present study, we present a …

Computational prediction of drug–target interactions (DTIs) and drug repositioning provides
a low-cost and high-efficiency approach for drug discovery and development. The traditional …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …

Drug discovery is a multidisciplinary and multivariate optimization endeavor. As such, in
silico screening tools have gained considerable importance to archive, analyze and exploit …

Identification of potential targets for known bioactive compounds and novel synthetic
analogs is of considerable significance. In silico target fishing (TF) has become an …