Papers › Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models

Regression Enrichment Surfaces: a Simple Analysis Technique for Virtual Drug Screening Models

1 Jun 2020arXiv:2006.01171archive 2025-07-28

Austin Clyde, Xiaotian Duan, Rick Stevens

We present a new method for understanding the performance of a model in virtual drug screening tasks. While most virtual screening problems present as a mix between ranking and classification, the models are typically trained as regression models presenting a problem requiring either a choice of a cutoff or ranking measure. Our method, regression enrichment surfaces (RES), is based on the goal of virtual screening: to detect as many of the top-performing treatments as possible. We outline history of virtual screening performance measures and the idea behind RES. We offer a python package and details on how to implement and interpret the results.

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