15 research outputs found
Nontest Methods to Predict Acute Toxicity: State of the Art for Applications of In Silico Methods
Exploring non-linear distance metrics in the structure–activity space: QSAR models for human estrogen receptor
Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking
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 optimization have emerged. Here we describe an improved benchmarking set tha