The 'model-free'screening engine ProPose implements a general method for performing
simultaneous protein− ligand docking, ligand− ligand alignment, pharmacophore queries …

Target-oriented substructure-based virtual screening (sSBVS) of molecules is a promising
approach in drug discovery. Yet, there are doubts whether sSBVS is suitable also for …

Druglikeness is a useful concept for screening drug candidate compounds. We developed
QEX, which is a new druglikeness index specific to individual targets. QEX is an …

Structure-based virtual screening has gained momentum again as the high attrition rate at
every stage of drug discovery drives the need to explore a greater chemical space. From the …

Similarity searching using a single bioactive reference structure is a well-established
technique for accessing chemical structure databases. This paper describes two extensions …

We present the results of a comprehensive study in which we explored how the docking
procedure affects the performance of a virtual screening approach. We used four docking …

Although virtual screening through molecular docking has been widely applied in lead
discovery, it is still challenging to distinguish true hits from high-scoring decoys because of …

In drug discovery applications, high throughput virtual screening exercises are routinely
performed to determine an initial set of candidate molecules referred to as “hits”. In such an …

Virtual screening is an established technique that has successfully been deployed in the
identification of novel biologically active molecules. Whether for ligand-based or for structure …

Virtual screening (VSa) of compound databases has become a popular hit identification
technique and a major playground for computational method development. 1 Relevant …