Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no describes a port of the nvMolKit (CUDA) molecular clustering
Tag: clustering
Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that
High-throughput screening (HTS) remains a cornerstone of drug discovery, but searching through the many thousands of potential hits remains a daunting process. One aspect of
Exploration and sorting large datasets of molecules often involves the use of clustering techniques to group together molecules with similar properties. It can be used
I often need to tag individual molecules within a dataset with a specific property, perhaps the results of clustering algorithms, the results of PAINS filtering, or Liver
Clustering is an invaluable cheminformatics technique for subdividing a typically large compound collection into small groups of similar compounds. One of the advantages is that