libMCS v0.6 launched

news · 12 years ago

libMCS v0.6 launched. The 0.6 launch sees major improvements in speed, memory use and sdf export option is added.

Maximum Common Substructure (MCS) clustering automatically selects the largest and most frequently occurring scaffolds found in an arbitrary structure set. Structures are clustered around these scaffolds in a hierarchical manner.

The GUI comprises a rich set of tools to help chemists analyze clusters:

  • Individual structures, clusters, subtrees and entire levels in the hierarchy can be browsed.
  • An R-group table of structures grouped in a cluster can be generated (Illustrated).
  • Structures can be filtered by properties included in the input set, filters can be combined, hits are color coded.
  • Distribution of various properties (e.g. activity) through clusters can be visualized as well as R-group decomposition.