SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).
- Maximum Common Subgraph (MCS)
- Common Subgraph
- Small Molecule
- Substructure Search
- Similarity Search
- Virtual Screening
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