ArticleScientific reports2017
Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration.
Article in Scientific reports, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 116 papers.
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Who cites it
116 citing papers in PubMed.
- Synthesis, SAR Analysis, and Antifungal Potency against Plant Pathogenic Fungi of New Azidopyrazoles.ACS omega · 2026Article
- DockM8: an all-in-one open-source platform for consensus virtual screening in drug design.Journal of cheminformatics · 2026Article
- Molecular docking and molecular dynamics investigation of novels thiazolopyrimidines binding to canonical and alternative allosteric sites of kinesin Eg5.Journal of molecular modeling · 2026Article
- Structure-guided computational design of DNA tweezers for predicted recognition of the primary glioblastoma biomarkers S100A4 and midkine.Biochemistry and biophysics reports · 2026Article
- EasyDock 1.3: An Automated Pipeline for Molecular Docking.Journal of chemical information and modeling · 2026Article
- Ganoderma lucidum spore powder enhances IFN-α-mediated antiviral capacity of COVID-19 vaccine boosters revealed by single-cell multi-omics sequencing.Journal of advanced research · 2026Article
- Betulinic acid is associated with miR-21 modulation, apoptosis and redox changes in breast cancer cells: an in vitro and in silico study.Scientific reports · 2026Article
- Steering semi-flexible molecular diffusion model for structure-based drug design with reinforcement learning.Science advances · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Associations of MC1R Substitutions With Body Color Variation in a Desert Lizard.Ecology and evolution · 2026Article
- AI-Enhanced Adaptive Virtual Screening Platform Enabling Exploration of 69 Billion Molecules Discovers Structurally Validated FSP1 Inhibitors.bioRxiv : the preprint server for biology · 2026Article
- Molecular embedding-based algorithm selection in protein-ligand docking.Journal of cheminformatics · 2026Article
- ArtiDock: Accurate Machine Learning Approach to Protein-Ligand Docking Optimized for High-Throughput Virtual Screening.Journal of chemical information and modeling · 2026Article
- Article
- Chemical genomics language model toward reliable and explainable compound-protein interaction exploration.Journal of cheminformatics · 2026Article
- Novel niclosamide-derived Schiff bases as a dual-targeted anticancer agents.Scientific reports · 2026Article
- Targeting PD-1 in Squamous Cell Carcinoma: Flavonoid-based Therapeutics Unveiled throughCurrent computer-aided drug design · 2026Article
- Discovery of Novel PTP1B Inhibitors by High-throughput Virtual Screening.Current computer-aided drug design · 2026Article
- In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation.PloS one · 2026Article
- [Polyphyllin VII inhibits osteosarcoma xenograft growth in mice by inducing ferroptosisNan fang yi ke da xue xue bao = Journal of Southern Medical University · 2025Article
56 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
"Virtual Screening" is a common step of in silico drug design, where researchers screen a large library of small molecules (ligands) for interesting hits, in a process known as "Docking". However, docking is a computationally intensive and time-consuming process, usually restricted to small size binding sites (pockets) and small number of interacting residues. When the target site is not known (blind docking), researchers split the docking box into multiple boxes, or repeat the search several times using different seeds, and then merge the results manually. Otherwise, the search time becomes impractically long. In this research, we studied the relation between the search progression and Average Sum of Proximity relative Frequencies (ASoF) of searching threads, which is closely related to the search speed and accuracy. A new inter-process spatio-temporal integration method is employed in Quick Vina 2, resulting in a new docking tool, QuickVina-W, a suitable tool for "blind docking", (not limited in search space size or number of residues). QuickVina-W is faster than Quick Vina 2, yet better than AutoDock Vina. It should allow researchers to screen huge ligand libraries virtually, in practically short time and with high accuracy without the need to define a target pocket beforehand.
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