2023
DOI: 10.1101/2023.11.23.568394
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RNAmigos2: Fast and accurate structure-based RNA virtual screening with semi-supervised graph learning and large-scale docking data

Juan G. Carvajal-Patiño,
Vincent Mallet,
David Becerra
et al.

Abstract: RNA-small molecule interactions play a critical role in biological processes and have emerged as attractive targets for drug discovery. Despite recent enhancements in RNA molecular docking for virtual screening, the computational cost of docking remains prohibitive. Previous work has shown that using a proper graph representation of RNA structures and machine learning enables us to quickly get enrichment factors in small molecule ligand prediction. However, the performance of this approach is limited by the pa… Show more

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