BALI - AUTOMATIC ASSIGNMENT OF BOND AND ATOM TYPES FOR PROTEIN LIGANDS IN THE BROOKHAVEN-PROTEIN-DATA-BANK

Authors
HENDLICH M RIPPMANN F BARNICKEL G
Citation
M. Hendlich et al., BALI - AUTOMATIC ASSIGNMENT OF BOND AND ATOM TYPES FOR PROTEIN LIGANDS IN THE BROOKHAVEN-PROTEIN-DATA-BANK, Journal of chemical information and computer sciences, 37(4), 1997, pp. 774-778
Citations number
12
Categorie Soggetti
Information Science & Library Science","Computer Application, Chemistry & Engineering","Computer Science Interdisciplinary Applications",Chemistry,"Computer Science Information Systems
Journal title
Journal of chemical information and computer sciences → ACNP
ISSN journal
00952338
Volume
37
Issue
4
Year of publication
1997
Pages
774 - 778
Database
ISI
SICI code
0095-2338(1997)37:4<774:B-AAOB>2.0.ZU;2-M
Abstract
A method for assigning hybridization states and bond orders to protein ligands from the Brookhaven Protein Databank(1) is presented. The ass ignment procedure is based on the recognition of simple chemical group s and on an analysis of bond length and bond angle data. Special care was taken on the proper handling of aromatic heterocyclic ring systems which are frequently found in small molecule ligands. Hybridization s tates and bond orders are assigned with a success rate significantly h igher than what has been reported for previously published algorithms. The main application of BALI is to identify protein ligands in the Br ookhaven Protein Databank and to add information about bond and atom t ypes with a minimum amount of manual intervention.