LigandBox (201710): Chemical Structure Search

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QUERY MOLECULE:
(1)upload a molecular file from your computer:
: SDF MOL2 PDB
(2)Input SMILES :
(3)Input 3-letter PDB molecule name(upper character) :(such as "ATP, "PLP", "IRE", "G39",...)
(4)Input molecular structure using JSME editor
LIBRARY :
SEARCH PARAMETERS ( What is MCS ? )
- Type of MCS(maximum common substructure):
  Isomorphic Substructure Connected MCS(C-MCS)
  TD-MCS(theta=0) TD-MCS(theta=1) TD-MCS(theta=2)
  
  *TD-MCS stands for 'Topologically-constrained disconnected MCS'. 'theta' is a tolerable difference of topological distance.
- Threshold value of Tanimoto similarity: 0.9 0.8 0.7 0.6 0.5 0.4
- Maximum compound number of MCS calculation: 100 1000 5000

A searching is perfomed using the kcombu program (Kawabata T. Build-up algorithm for atomic correspondence between chemical structures. J.Chem.Info.Model., 2011,51, 1775-1787.).

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LastModified: 20180813

LigandBox (201710): Chemical Structure Search

*TD-MCS stands for 'Topologically-constrained disconnected MCS'. 'theta' is a tolerable difference of topological distance.