ArticleScientific reports2023
Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX.
Article in Scientific reports, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
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Who cites it
18 citing papers in PubMed, 28 citations in OpenAlex.
- Ligand-agnostic off-target site prediction for early toxicity screening by leveraging point cloud-based protein cavity analysis.Briefings in bioinformatics · 2026Article
- Lipids are essential for potassium transport by KdpFABC from E. coli.bioRxiv : the preprint server for biology · 2026Article
- Multi-domain O-GlcNAcase structures reveal allosteric regulatory mechanisms.Nature communications · 2025Article
- Fusidic Acid Reverses Chemoresistance in Breast Cancer via Targeting DDX6 to Downregulate GSK-3β/β-Catenin Signaling.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Comprehensive Metabolomic Profiling and Biological Activity Analysis ofFood science & nutrition · 2025Article
- Lipophilic Extracts ofPharmaceuticals (Basel, Switzerland) · 2025Article
- An Integrated In Vitro and In Silico Investigation of the Bioactive Properties of Wild Glycyrrhiza glabra var. glandulifera.Plant foods for human nutrition (Dordrecht, Netherlands) · 2025Article
- Novel Natural Candidates for Replacing Synthetic Additives in Nutraceutical and Pharmaceutical Areas: TwoFood science & nutrition · 2025Article
- Cavity-Based Discovery of New Fatty Acid Photodecarboxylases.Chembiochem : a European journal of chemical biology · 2024Article
- Using In Vitro and In Silico Analysis to Investigate the Chemical Profile and Biological Properties ofPlants (Basel, Switzerland) · 2024Article
- Small Steps to the Big Picture for Health-Promoting Applications Through the Use of Chickweed (Food science & nutrition · 2024Article
- CavitOmiX Drug Discovery: Engineering Antivirals with Enhanced Spectrum and Reduced Side Effects for Arboviral Diseases.Viruses · 2024Article
- A refined picture of the native amine dehydrogenase family revealed by extensive biodiversity screening.Nature communications · 2024Article
- Folding the human proteome using BioNeMo: A fused dataset of structural models for machine learning purposes.Scientific data · 2024Article
- AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak.Microbiology spectrum · 2023Article
- Molecular Insights into the MLCK Activation by CaM.Journal of chemical information and modeling · 2023Article
- Drug repurposing: a nexus of innovation, science, and potential.Scientific reports · 2023Article
- DrugRep-HeSiaGraph: when heterogenous siamese neural network meets knowledge graphs for drug repurposing.BMC bioinformatics · 2023Article
Corrections and comments
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Authors and funding
14 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, we present DrugSolver CavitomiX, a novel computational pipeline for drug repurposing and identifying ligands and inhibitors of target enzymes. The pipeline is based on cavity point clouds representing physico-chemical properties of the cavity induced solely by the protein. To test the pipeline's ability to identify inhibitors, we chose enzymes essential for SARS-CoV-2 replication as a test system. The active-site cavities of the viral enzymes main protease (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.