| Learning Drug Structure-Activity Rules for Alzheimer's disease | datasets, on-line documentation, LaTeX documentation |
| King, R.D., Srinivasan, A. and Sternberg, M.J.E. (1995).
Relating chemical activity to structure: an examination
of ILP successes.
New Gen. Comput. (to appear).
Shutske G.M., Pierrat F.A., Kapples K.J., Cornfeldt M.L.,
Szewczak M.R., Huger F.P., Bores, G.M., Haroutunian V.
and Davis K.L. (1989).
9-Amino-1,2,3,4-tetrahydroacridin-1-ols: Synthesis and
Evaluation as Potential Alzheimer's Disease Therapeutics.
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| Low toxicity is a conditio sine qua non when searching for a new drug treatment of any disease. Following specific properties are considered as essential in the case of Alzheimer's disease:
- high acetocholinease inhibition,
- good reversal of scopolamine induced deficiency and
- inhibition of amine re-uptake.
Recently the drug tacrim has drawn considerable attention as it exhibits the requested specific effects. Unfortunately, large scale clinical tests show its high toxicity. There are studied possible variants of tacrim which are created by substituting new components for its R,X subgroups. The aim of the Alzheimer's disease dataset based on the results from [Shutske 89] is to identify rules concerning the upper mentioned properties from the positive and negative examples providing pairwise comparisons of various drugs. To describe the required background knowledge there is used a language similar to that one for predicting the protein secondary structure. Moreover, additional information is included:
- Some physical and chemical properties of chemicals that can be substituted for R or X are described by unary predicates in the background knowledge.
- The result Subs of X substitution for Drug in position Position is identified through x_subst(Drug,Position,Subs).
- There is specified a method of splitting R-substitution into parts corresponding to bonds between different chemical structures.
- Sometimes the R substitution involves the presence of one or more ring structures. These are benzyl derivatives that arise from substitutions within the basic benzene ring structure. The number of such substitutions in the basic benzene structure, the position of the substitutions and the actual substituent are provided, too.
The obtained results have been published in [King 95].
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and GMD 