Marco Capuccini

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BACKGROUND Structure-based virtual screening is an in-silico method to screen a target receptor against a virtual molecular library. Applying docking-based screening to large molecular libraries can be computationally expensive, however it constitutes a trivially parallelizable task. Most of the available parallel implementations are based on message(More)
Increasing size of datasets is challenging for machine learning, and Big Data frameworks, such as Apache Spark, have shown promise for facilitating model building on distributed resources. Conformal prediction is a mathematical framework that allows to assign valid confidence levels to object-specific predictions. This contrasts to current best-practices(More)
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