Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Highlights•Understanding the existing drug repositioning methods with a top-down
flowchart.•Prioritizing repositioning methods using their integrated knowledge and …

Machine learning methods have been applied to many data sets in pharmaceutical research
for several decades. The relative ease and availability of fingerprint type molecular …

The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

Expansive compound collections made up of structurally heterogeneous chemicals, the
activities of which are largely undefined, present challenging problems for high-throughput …

Refined nearest neighbor analysis was recently introduced for the analysis of virtual
screening benchmark data sets. It constitutes a technique from the field of spatial statistics …

Human diseases can be caused by complex mechanisms involving aberrations in numerous
proteins and pathways. With recent advances in genomics, elucidating the molecular basis …

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 …

Imaging flow cytometry (IFC) platforms combine features of flow cytometry and fluorescent
microscopy with advances in data-processing algorithms. IFC allows multiparametric …

Multi-parameter phenotypic profiling of small molecules provides important insights into their
mechanisms of action, as well as a systems level understanding of biological pathways and …