A unified, probabilistic framework for structure- and ligand-based virtual screening.

Abstract

We present a probabilistic framework for interpreting structure-based virtual screening that returns a quantitative likelihood of observing bioactivity and can be quantitatively combined with ligand-based screening methods to yield a cumulative prediction that consistently outperforms any single screening metric. The approach has been developed and… (More)
DOI: 10.1021/jm1013677

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