ArticleJournal of cheminformatics2025
Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries.
Article in Journal of cheminformatics, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- Efficient exploration of peptide libraries using active learning with AlphaFold-based screening.bioRxiv : the preprint server for biology · 2026Article
- Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries.Journal of cheminformatics · 2025Article
Corrections and comments
- Erratum issued
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Chemical space exploration has gained significant interest with the increasing availability of building blocks, enabling the creation of ultralarge virtual libraries containing billions or trillions of compounds. However, challenges remain in selecting the most suitable compounds for synthesis, especially in hit expansion. Thompson sampling, a probabilistic search method, has recently been proposed to improve efficiency by operating in reagent space rather than product space. Here, we address some of its limitations by introducing a roulette wheel selection method combined with a thermal cycling approach to balance greedy search and diversity-driven exploration. The effectiveness of this method is demonstrated through 109 queries against twenty distinct 1-million-compound libraries using ROCS.
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Registered trials
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