Molecular Knowledge Systems,
Inc. |
Computerizing Group Contribution
Techniques: Issues and Opportunities Abstract Using a group contribution estimation technique is fairly easy. You look at your molecule's structure, dissect the structure into a set of groups, total each group's contribution according to some equation, and generate an estimate. However, when you attempt to program a computer to use group contribution techniques in a general manner you face many questions. How do you represent the structure of molecules and groups? How do you automatically dissect a molecular structure into a set of group occurrences? How should you order the groups when you perform the dissection? How do you manage second order groups, e.g., for Benson's techniques? How do you easily add new groups and contributions? How do you represent the repeating nature of polymeric structures? Our presentation will discuss some of the answers we found for these questions while developing Cranium, our physical property estimation software package. We will also discuss some of the additional uses for computerized techniques including automatic technique evaluation, chemical selection, and molecular design. |
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