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chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

Autor: Hughes-Oliver, Jeremy R. Ash Jacqueline M.

The goal of chemmodlab is to streamline the fitting and assessment pipeline for many machine learning models in R, making it easy for researchers to compare the utility of new models. While focused on implementing methods for model fitting and assess

Externí odkaz: http://arxiv.org/abs/1807.00243

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Akademický článek

Confidence bands and hypothesis tests for hit enrichment curves

Autor: Jeremy R Ash, Jacqueline M Hughes-Oliver

Publikováno v: Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-17 (2022)

Abstract In virtual screening for drug discovery, hit enrichment curves are widely used to assess the performance of ranking algorithms with regard to their ability to identify early enrichment. Unfortunately, researchers almost never consider the un

Externí odkaz: https://doaj.org/article/57267e6b5be84b178596b49ce7643212

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