ArticleThe international journal of high performance computing applications2023
Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19.
Article in The international journal of high performance computing applications, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The trial behind it
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Who cites it
5 citing papers in PubMed, 13 citations in OpenAlex.
- Molecular Dynamics Workflows to Compute Large-Scale Sets of Absolute Binding Free Energies Aiding Drug Candidate and Binding Pose Selection.Journal of chemical theory and computation · 2026Article
- Discovery of highly potent phosphodiesterase-1 inhibitors by a combined-structure free energy perturbation approach.Acta pharmaceutica Sinica. B · 2024Article
- Drug Potency Prediction of SARS-CoV-2 Main Protease Inhibitors Based on a Graph Generative Model.International journal of molecular sciences · 2023Article
- A comprehensive review on pharmacologic agents, immunotherapies and supportive therapeutics for COVID-19.Narra J · 2022Review
- Fighting COVID-19 with HPC.Nature computational science · 2021Article
Corrections and comments
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Authors and funding
12 authors at 4 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
As a theoretically rigorous and accurate method, FEP-ABFE (Free Energy Perturbation-Absolute Binding Free Energy) calculations showed great potential in drug discovery, but its practical application was difficult due to high computational cost. To rapidly discover antiviral drugs targeting SARS-CoV-2 M
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.