Automatic conformation analysis applied on large databases

✍ Scribed by Elke Lang; Claus-Wilhelm von der Lieth; Thomas Förster

• Book ID: 102624902
• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 465 KB
• Volume: 265
• Category: Article
• ISSN: 0003-2670
• DOI: 10.1016/0003-2670(92)85033-3

✦ Synopsis

To study conformational phenomena of large sets of constltutlonally smular structures, the lack of a relatlonshlp between the 2D and the 3D representations as well as between substructure and complete structure representations must be reme&ed m order to gam access to the mformafion stored lath them Therefore, several tools for the search and matchmg of dtierent structure representations have been established The attempt presented here considers the configurations of structures which are derived from their 3D coordmates and achieves a separation of the structures mto titmct classes of stereolsomers before applymg the conformation parameter calculation routines to the 3D coordmate sets All of the user amens are performed by usmg a graphlcs-orrentated menu The output files of the calculations can be umversally used as mput files for vartous wsuahsatlon and statlstlcs tools