COMP 43 |
| Chemical structures can be represented to various degrees of sophistication, from the constitution, through the 3D structure, to molecular surfaces. At each level, different physicochemical properties can be considered. Mathematical transformations allow one to obtain uniform structure codes for each different level of structure representation. These structure codes can be used to model a variety of physical, chemical or biological properties. Studies on the WOMBAT database will be reported. It will also be shown to what extent structure information can be regained from these structure codes. |
|
Safe Exchange of Chemical Information: Can Relevant Chemical Information be Exchanged Without Disclosing Chemical Structures?
1:20 PM-5:20 PM, Sunday, 13 March 2005 Convention Center -- Room 4, Oral
Division of Computers in Chemistry |