We developed a new method to evaluate the distances and similarities between receptor
pockets or chemical compounds based on a multi-receptor versus multi-ligand docking …

Target discovery is one of the essential steps in modern drug development, and the
identification of promising targets is fundamental for developing first-in-class drug. A variety …

Methods utilized in computer-aided drug design can be classified into two major categories:
structure based and ligand based, using information on the structure of the protein or on the …

Although it is commonly recognized that most drugs cause inhibition or activation of function
by physically binding to one or more gene products, the direct interactions of bioactive small …

Many virtual screening methods have been developed for identifying single-target inhibitors
based on the strategy of “one–disease, one–target, one–drug”. The hit rates of these …

Multi-target drugs against particular multiple targets get better protection, resistance profiles
and curative influence by cooperative rules of a key beneficial target with resistance …

The prediction of drug-target interactions (DTIs) is of extraordinary significance to modern
drug discovery in terms of suggesting new drug candidates and repositioning old drugs …

Drug-target interaction (DTI) is the basis of drug discovery. However, it is time-consuming
and costly to determine DTIs experimentally. Over the past decade, various computational …

Small drug molecules usually bind to multiple protein targets or even unintended off-targets.
Such drug promiscuity has often led to unwanted or unexplained drug reactions, resulting in …

A major goal in contemporary drug design is to develop new ligands with high affinity of
binding toward a given protein receptor. Pharmacophore, which is the three-dimensional …