Learn More
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 that includes more diverse targets such as GPCRs and ion channels, totaling 102 proteins with 22886(More)
The next generation IP routers/switches need to provide Quality-of-Service (QoS) guarantees and differentiated services. These capabilities require a packet to be classified according to multiple fields in order to determine which flow an incoming packet belongs to. In this paper we present how to achieve fast IP packet classification with a configurable(More)
Molecular docking remains an important tool for structure-based screening to find new ligands and chemical probes. As docking ambitions grow to include new scoring function terms, and to address ever more targets, the reliability and extendability of the orientation sampling, and the throughput of the method, become pressing. Here we explore sampling(More)
  • 1