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bioRxiv · 10.1101/2024.10.08.617248

vScreenML v2.0: Improved Machine Learning Classification for Reducing False Positives in Structure-Based Virtual Screening

Andrianov, G. V.·Haroldsen, E.·Karanicolas, J.
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Abstract

Enthusiastic adoption of make-on-demand chemical libraries for virtual screening has highlighted the need for methods that deliver improved hit-finding discovery rates. Traditional virtual screening methods are often inaccurate, with most compounds nominated in a virtual screen not engaging the intended target protein to any detectable extent. Emerging machine learning approaches have made significant progress in this regard, including our previously-described tool vScreenML. Broad adoption of vScreenML was hindered by its challenging usability and dependencies on certain obsolete or proprietary software packages. Here, we introduce vScreenML 2.0 (https://github.com/gandrianov/vScreenML2) to address each of these limitations with a streamlined Python implementation. Through careful benchmarks, we show that vScreenML 2.0 outperforms other widely-used tools for virtual screening hit discovery.

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Andrianov, G. V., Haroldsen, E., Karanicolas, J.. 2024-10-12. vScreenML v2.0: Improved Machine Learning Classification for Reducing False Positives in Structure-Based Virtual Screening. https://doi.org/10.1101/2024.10.08.617248

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