ArticlePatterns (New York, N.Y.)2023
Optimal decision-making in high-throughput virtual screening pipelines.
Article in Patterns (New York, N.Y.), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 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
4 citing papers in PubMed.
- Discovery of Potent EGFR Inhibitors for Del19 and L858R/T790M Mutants Through Structure-Based Virtual Screening and Biological Evaluation.Chemical biology & drug design · 2026Article
- Multi-objective latent space optimization of generative molecular design models.Patterns (New York, N.Y.) · 2024Article
- Optimal decision-making in high-throughput virtual screening pipelines.Patterns (New York, N.Y.) · 2023Article
- Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials.iScience · 2023Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design. However, the enormous search space containing the candidates and the substantial computational cost of high-fidelity property prediction models make screening practically challenging. In this work, we propose a general framework for constructing and optimizing a high-throughput virtual screening (HTVS) pipeline that consists of multi-fidelity models. The central idea is to optimally allocate the computational resources to models with varying costs and accuracy to optimize the return on computational investment. Based on both simulated and real-world data, we demonstrate that the proposed optimal HTVS framework can significantly accelerate virtual screening without any degradation in terms of accuracy. Furthermore, it enables an adaptive operational strategy for HTVS, where one can trade accuracy for efficiency.
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Registered trials
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