Learning structure-activity rules in suramin analogues
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Discovering improvements in suramin analogues
Suramin analogues act as anti-cancer agents by interfering with the formation
of blood vessels for the tumour. Using the atomic structure and bond relationships
present in such compounds, the task for an ILP system is to discover structural
features that can be used to improve such compounds.
The Progol dataset
The data provided here are described in
Braddock, P. S., D.-E. Hu, et al. (1994).
In collaboration with Professor Harris (Institute of Molecular Medicine,
University of Oxford), Progol was used to suggest several novel structural
ideas that will be incorporated in the synthesis of new compounds.
A structure-activity analysis of the growth factor and angiogenic
activity of basic fibroblast growth factor by suramin and related polyanions.
in Br. J. Cancer. 69: 890-898.
All data is as used in the Progol experiments, and contained in a single
file with a ``.pl.Z'' suffix. Each compound has associated atm
and bond predicates describing its atomic and bond structure.
These were obtained using the QUANTA molecular modelling package. There
are 7 positive examples and 4 negative examples (expressed as negative
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