Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Computational methods have become standard in today's medicinal chemistry tool kit. Like
any tool, it is important to periodically evaluate utility and ask how function can be improved …

A key metric to assess molecular docking remains ligand enrichment against challenging
decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for …

Comparative evaluation of virtual screening methods requires a rigorous benchmarking
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …

Results of a previous docking study are reanalyzed and extended to include results from the
docking program FRED and a detailed statistical analysis of both structure reproduction and …

Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid
bias, decoys should resemble ligands physically, so that enrichment is not simply a …

Ligand docking is a widely used approach in virtual screening. In recent years a large
number of publications have appeared in which docking tools are compared and evaluated …

Dihydropteroate synthase (DHPS) is the target of the sulfonamide class of antibiotics and
has been a validated antibacterial drug target for nearly 70 years. The sulfonamides target …

Many metrics are currently used to evaluate the performance of ranking methods in virtual
screening (VS), for instance, the area under the receiver operating characteristic curve …

Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …