| Knowledge of conformational behavior of molecules plays important role in drug design and in could help in description of interested phenomena in chemical behavior of molecules. The program based on single-coordinate-driving (SCD) method called CICADA has been developed in our laboratory. The ability of the CICADA program in conformational search was tested on large sets of molecules included amino-acids, hydrocarbons, nucleic acids bases, carbohydrates. The search in torsion angle space was extended to docking search. The new method was tested on docking of small organic molecules into the cyclodextrine molecules. The programs for conformations into conformational families, for calculation of geometrical parameters of the conformations were also developed. The graphical interface to CICADA program based on WWW server is now developed. |
