STORAGE TECHNIQUES AND ANALYSIS TOOLS FOUNDING A KNOWLEDGE-BASED SYSTEM FOR CONFORMATION PREDICTION

A conformation analysis system has been created that operates on the b asis of a relational database network containing spectroscopic, crysta llographic, and substance data, where a similarity-oriented structure retrieval method allows three-dimensional structures of the crystallog raphic database to be found by graphical input of a two-dimensional st ructure template and specification of the required degree of similarit y. The set of hits is submitted as a whole to geometric conformation a nalysis by indicating the structure region which is common to all of t he hit structures and specifying the positions and kinds of internal c oordinates within the common region that should be computed. Results c an be tabulated in files for further interpretation. This conformation analysis system helps in finding convenient starting structures for m olecular modeling and in revealing the conformative variability of spe cified structure classes for the detection of leads for the conformati on prediction of similar structures in question.