KCOMBU search against ligands registered in PDB
QUERY MOLECULE:
Input 3-letter PDB molecule name :
(such as "G39", "CDA", "IRE",...)(CASE SENSITIVE)
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SDF
MOL
MOL2
PDB
GRAPH CONNECTIVITY:
Isomorphic
Substructure
Connected(C-MCS)
TD-MCS(theta=0)
TD-MCS(theta=1)
TD-MCS(theta=2)
(TD-MCS:Topological-distance constrained MCS)
Disconnected(D-MCS)
THRESHOLD TANIMOTO VALUE:
0.9
0.8
0.7
0.6
0.5
0.4
DESCRIPTOR FILTERING:
off(lkcombu)
on(dkcombu)
LIBRARY:
All ligands contained in PDB
PART OF PDB LIGANDS
Comments and questions to :
Protein Data Bank Japan, Osaka University
LastModified: 2021/05/27
