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

<HTML> <HEAD> <TITLE>(pdbjpw1)KCOMBU : for matching chemical structures by the build-up algorithm</TITLE>  </HEAD> <BODY BGCOLOR="#FFFFFF" LINK="#702020" VLINK="#202070"> <CENTER> <IMG SRC="IMG/kcombulogo_half.png"> <H2>KCOMBU: for matching chemical structure by the build-up algorithm</H2> <H4>KCOMBU stands for K(ch)emical structure COMparison using the BUild-up algorithm.</H4> </CENTER> LastModified:2023/07/11 <HR> <CENTER> <TABLE> <TR> <TD><A HREF="pair_submit.html" TARGET=_BLANK><IMG SRC="IMG/pairkcombu_127.png" ALIGN="middle" BORDER="0"></A></TD> <TD><A HREF="pair_submit.html" TARGET=_BLANK>Pairwise MCS Comparison (pkcombu)</A></TD> </TD> </TR> <TR> <TD><A HREF="fpair_submit.html" TARGET=_BLANK><IMG SRC="IMG/fpairkcombu_127.png" ALIGN="middle" BORDER="0"></A></TD> <TD><A HREF="fpair_submit.html" TARGET=_BLANK>Pairwise MCS Comparison with Flexible Transformation (fkcombu) </A></TD> </TD> </TR> <TR> <TD><A HREF="libsch_submit.html" TARGET=_BLANK><IMG SRC="IMG/schkcombu_127.png" ALIGN="middle" BORDER="0"></A></TD> <TD><A HREF="libsch_submit.html" TARGET=_BLANK>Chemical Library Search for PDB ligands (lkcombu,dkcombu)</A></TD> </TR>  <TR> <TD><A HREF="download_src.html" TARGET=_BLANK><IMG SRC="IMG/softkcombu_127.png" ALIGN="middle" BORDER="0"></A></TD> <TD><A HREF="download_src.html" TARGET=_BLANK>Download the KCOMBU program</A></TD> </TR> <TR> <TD> <A HREF="download_data.html" TARGET=_BLANK><IMG SRC="IMG/database_127.png" ALIGN="middle" BORDER="0"></A></TD> <TD><A HREF="download_data.html" TARGET=_BLANK>Download the 3D ligand data</A></TD> </TR> </TABLE> </CENTER> <HR> <A HREF="doc/README_mcs.html" TARGET=_BLANK>What is MCS (Maximum Common Substructure) ?</A> <HR> <A HREF="download_src.html" TARGET=_BLANK>The program package KCOMBU</A> contains following programs: <CENTER> <TABLE> <TR> <TD><A HREF="doc/README_pkcombu.html" TARGET=_BLANK>pkcombu</A>:</TD> <TD>Pairwise MCS Comparison of Chemical Structure</TD> </TR> <TR> <TD><A HREF="doc/README_fkcombu.html" TARGET=_BLANK>fkcombu</A>:</TD> <TD>Flexible Transformation of 3D Conformer by Pairwise MCS Comparison </TD> </TR> <TR> <TD><A HREF="doc/README_lkcombu.html" TARGET=_BLANK>lkcombu</A>:</TD> <TD>Library Search using Pairwise MCS Comparison </TD> </TR> <TR> <TD><A HREF="doc/README_dkcombu.html" TARGET=_BLANK>dkcombu</A>:</TD> <TD>Fast Library Search using Atom Pair Descriptor and Pairwise MCS Comparison </TD> </TR> <TR> <TD><A HREF="doc/README_ckcombu.html" TARGET=_BLANK>ckcombu</A>:</TD> <TD>Conversion of Chemical File Format and Generation of 2D coordinate. </TD> </TR> </TABLE> </CENTER> <HR> The program KCOMBU is used both in the <A HREF="http://www.mypresto5.com/ligandbox/cgi-bin/index.cgi" TARGET=_BLANK>LigandBox</A> server and the <A HREF="https://homcos.pdbj.org" TARGET=_BLACK>HOMCOS</A> server. <HR> REFERENCES: <UL> <LI>Kawabata, T. Build-up algorithm for atomic correspondence between chemical structures. J.Chem.Info.Model., 2011,51, 1775-1787. <A HREF="http://www.ncbi.nlm.nih.gov/pubmed/21736325" TARGET=_BLANK>[PubMed]</A> <LI> 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. <A HREF="http://www.ncbi.nlm.nih.gov/pubmed/24895842" TARGET=_BLANK>[PubMed]</A> </UL> <HR> Comments and questions to : <IMG SRC="IMG/email_kawabata_tohoku_20220412.png" align="middle" HEIGHT=30> <A HREF="http://www.protein.osaka-u.ac.jp/rcsfp/databases/index.html.en" TARGET=_BLANK>Protein Data Bank Japan, Osaka University</A> </BODY> </HTML>

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