Polypharmacology is a concept where a molecule can interact with two or more targets
simultaneously. It offers many advantages as compared to the conventional single-targeting …

Many studies have shown that toxicities of anticancer drugs and their adverse effects are
related to their chemical structure and high molecular weight that may result in a number of …

Abstract The Drug-Gene Interaction Database (DGIdb, www. dgidb. org) is a web resource
that provides information on drug-gene interactions and druggable genes from publications …

The characterization of interactions in protein–ligand complexes is essential for research in
structural bioinformatics, drug discovery and biology. However, comprehensive tools are not …

To improve discovery of drugs for difficult targets, the opportunities of chemical space
beyond the rule of 5 (bRo5) were examined by retrospective analysis of a comprehensive …

Polypharmacology describes the activity of compounds at multiple targets. Current research
focuses on two aspects of polypharmacology:(1) unintended polypharmacology can lead to …

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

Designing drugs that can simultaneously interact with multiple targets is a promising
approach for treating complicated diseases. Compared to using combinations of single …

The interplay between life sciences and advancing technology drives a continuous cycle of
chemical data growth; these data are most often stored in open or partially open databases …

A new algorithm for finding a maximum clique in an undirected graph is described. An
approximate coloring algorithm has been improved and used to provide bounds to the size …