title: Enabling the exploration of biochemical pathways.
abstract: 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 .
authors.affiliation: Computer-Chemie-Centrum and Institute of Organic Chemistry, University of Erlangen-Nuremberg, Naegelsbachstrasse 25, 91052 Erlangen, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Reitz
authors.forename: Oliver
authors.initials: O
authors.lastname: Sacher
authors.forename: Aleksey
authors.initials: A
authors.lastname: Tarkhov
authors.forename: Dietrich
authors.initials: D
authors.lastname: Trumbach
authors.forename: Johann
authors.initials: J
authors.lastname: Gasteiger
mesh_terms: D001669:Biochemical Phenomena; D001671:Biochemistry; D019295:Computational Biology / Q000379:methods; D016208:Databases, Factual; D004798:Enzymes; D008958:Models, Molecular; D015394:Molecular Structure; D012984:Software; D014584:User-Computer Interface
chemical_list: D004798:Enzymes