An integrated approach to feature invention and model construction for drug activity prediction

@inproceedings{Davis2007AnIA,
  title={An integrated approach to feature invention and model construction for drug activity prediction},
  author={Jesse Davis and V{\'i}tor Santos Costa and Soumya Ray and David Page},
  booktitle={ICML},
  year={2007}
}
We present a new machine learning approach for 3D-QSAR, the task of predicting binding affinities of molecules to target proteins based on 3D structure. Our approach predicts binding affinity by using regression on substructures discovered by relational learning. We make two contributions to the state-of-the-art. First, we use multiple-instance (MI) regression, which represents a molecule as a set of 3D conformations, to model activity. Second, the relational learning component employs the… CONTINUE READING

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