Reitz Martin, Sacher Oliver, Tarkhov Aleksey, Trumbach Dietrich, Gasteiger Johann
Computer-Chemie-Centrum and Institute of Organic Chemistry, University of Erlangen-Nuremberg, Naegelsbachstrasse 25, 91052 Erlangen, Germany.
Org Biomol Chem. 2004 Nov 21;2(22):3226-37. doi: 10.1039/B410949J. Epub 2004 Oct 22.
The Biochemical Pathways Wall Chart (http://www.expasy.org/tools/pathways/ref.1) has been converted into a molecule and reaction database. Major features of this database are that each molecule is represented by lists of all atoms and bonds (as connection tables), and in the reactions the reaction centre, the atoms and bonds directly involved in the bond rearrangement process, are marked. The information in the database has been enriched by a set of diverse 3D structure conformations generated by the programs CORINA and ROTATE. The web-based structure and reaction retrieval system C@ROL provides a wide range of search methods to mine this rich database. The database is accessible at http://www2.chemie.uni-erlangen.de/services/biopath/index.html and http://www.mol-net.de/databases/biopath.html .
