ArticleCCF transactions on high performance computing2022
Molecular docking-based computational platform for high-throughput virtual screening.
Article in CCF transactions on high performance computing, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
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Who cites it
44 citing papers in PubMed.
- Computational approaches for identifying quorum sensing inhibitors.Molecular diversity · 2026Review
- Chemical Characterization and Pharmacological Activity of Byrsonima crassifolia (L.) Kunth (Murici): Antinociceptive Effects, Edema Reduction, and Molecular Docking.Chemistry & biodiversity · 2026Article
- Beyond the flat screen: evaluating virtual reality as a complementary tool for molecular docking in drug discovery.Journal of computer-aided molecular design · 2026Review
- Targeting GLS and LPIN2 in renal fibroblasts: potential therapeutic targets for kidney stone disease identified by integrated multi-omics analysis.Urolithiasis · 2026Article
- Prioritising search for virtual screening via preliminary interpretable low-feature likelihood-based rankings of drug-target activity measures.BMC bioinformatics · 2026Article
- Identification of small molecule inhibitors for the Brachyspira pilosicoli glutamate racemase (Bp-MurI) enzyme using a computational and experimental approach.Scientific reports · 2026Article
- Redefining Therapies for Drug-Resistant Tuberculosis: Synergistic Effects of Antimicrobial Peptides, Nanotechnology, and Computational Design.Advanced healthcare materials · 2026Review
- N-benzylbenzamide derivative (SBM685) as a novel MDR1 inhibitor for overcoming 5 fluorouracil resistance in gastric cancer through computational and in vitro analysis.Discover oncology · 2026Article
- Mechanisms of Cinnamomi Cortex against Diabetes Mellitus Explored by Network Pharmacology Combined with Molecular Docking and Experimental ValidationEndocrine, metabolic & immune disorders drug targets · 2026Article
- An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation.Frontiers in bioinformatics · 2026Article
- Network pharmacology, molecular docking, and molecular dynamics simulations to explore the effects of sinomenine on thyroid dysfunction.Scientific reports · 2025Article
- Molecular Docking as a Key Driver of Biocontrol for Agri-Food Security.Biotech (Basel (Switzerland)) · 2025Review
- Chemical Characterization, Antioxidant, and Anticholinesterase Activities of Libidibia ferrea (Mart. Ex Tul.) L.P.Queiroz and In Silico Studies with the Acetylcholinesterase Enzyme.Chemistry & biodiversity · 2025Article
- Adjuvant activity of a small molecule TLR4 agonist discovered via structure-based virtual screening.Communications biology · 2025Article
- Evaluating ligand docking methods for drugging protein-protein interfaces: insights from AlphaFold2 and molecular dynamics refinement.Journal of cheminformatics · 2025Article
- Identification of a novel dual-targeting peptide inhibitor of SARS-CoV-2 RBD and NRP1 through structure-based virtual screening.Frontiers in pharmacology · 2025Article
- Virtual Screening, Molecular Dynamics Simulation, and Bioactivity Assessment Validate T13074 as a Dual-target EGFR/c-Met Inhibitor.Current medicinal chemistry · 2025Article
- Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements.Current medicinal chemistry · 2025Review
- Network Pharmacology andCurrent pharmaceutical design · 2025Article
- Repurposing FDA-Approved Drugs for Eumycetoma Treatment: Homology Modeling and Computational Screening of CYP51 Inhibitors.International journal of molecular sciences · 2025Article
Corrections and comments
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Authors and funding
4 authors.
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Abstract
Structure-based virtual screening is a key, routine computational method in computer-aided drug design. Such screening can be used to identify potentially highly active compounds, to speed up the progress of novel drug design. Molecular docking-based virtual screening can help find active compounds from large ligand databases by identifying the binding affinities between receptors and ligands. In this study, we analyzed the challenges of virtual screening, with the aim of identifying highly active compounds faster and more easily than is generally possible. We discuss the accuracy and speed of molecular docking software and the strategy of high-throughput molecular docking calculation, and we focus on current challenges and our solutions to these challenges of ultra-large-scale virtual screening. The development of Web services helps lower the barrier to drug virtual screening. We introduced some related web sites for docking and virtual screening, focusing on the development of pre- and post-processing interactive visualization and large-scale computing.
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