COMP 44 |
| Molecular shape and electostatic profile are key descriptors of molecular activity. In addition, they derive from the underlying chemical composition but not uniquely, i.e. different molecules may have similar shape and electrostatics. As such they have the property of a searchable one-way hash function: they encode much that is relevant of the underlying molecule while hiding its identity. This presentation will discuss various methods by which shape and electrostatics may be represented for rapid search and retrieval and used as a "safe" surrogate for chemical content.
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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 |