(pdbjpw1)KCOMBU : for matching chemical structures by the build-up algorithm

KCOMBU: for matching chemical structure by the build-up algorithm

KCOMBU stands for K(ch)emical structure COMparison using the BUild-up algorithm.

LastModified:2023/07/11

	Pairwise MCS Comparison (pkcombu)
	Pairwise MCS Comparison with Flexible Transformation (fkcombu)
	Chemical Library Search for PDB ligands (lkcombu,dkcombu)
	Download the KCOMBU program
	Download the 3D ligand data

What is MCS (Maximum Common Substructure) ?

The program package KCOMBU contains following programs:

pkcombu:	Pairwise MCS Comparison of Chemical Structure
fkcombu:	Flexible Transformation of 3D Conformer by Pairwise MCS Comparison
lkcombu:	Library Search using Pairwise MCS Comparison
dkcombu:	Fast Library Search using Atom Pair Descriptor and Pairwise MCS Comparison
ckcombu:	Conversion of Chemical File Format and Generation of 2D coordinate.

The program KCOMBU is used both in the LigandBox server and the HOMCOS server.

REFERENCES:

Kawabata, T. Build-up algorithm for atomic correspondence between chemical structures. J.Chem.Info.Model., 2011,51, 1775-1787. [PubMed]
Kawabata T., Nakamura,H. (2014). 3D flexible alignment using 2D maximum common substructure: dependence of prediction accuracy on target-reference chemical similarity. J.Chem.Info.Model., 2014,54, 1850-1863. [PubMed]

Comments and questions to :
Protein Data Bank Japan, Osaka University