ArticleJournal of computer-aided molecular design2019
Assessing and improving the performance of consensus docking strategies using the DockBox package.
Article in Journal of computer-aided molecular design, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- DockM8: an all-in-one open-source platform for consensus virtual screening in drug design.Journal of cheminformatics · 2026Article
- Large-scale comparative virtual screening identifies novel molecular targets underlying the multi-target activity of quercetin in psoriasis.Inflammopharmacology · 2026Article
- Drug Repurposing Uncovers New Chemical Scaffolds as Potent Urease Inhibitors: A Comprehensive Computational Study.International journal of molecular sciences · 2026Article
- In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation.PloS one · 2026Article
- Computational Prediction of the Interaction of Ivermectin with Fibrinogen.International journal of molecular sciences · 2023Article
- Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives.Cancers · 2023Article
- Development of Optimal Virtual Screening Strategies to Identify Novel Toll-Like Receptor Ligands Using the DockBox Suite.Methods in molecular biology (Clifton, N.J.) · 2023Article
- Comprehensive Survey of Consensus Docking for High-Throughput Virtual Screening.Molecules (Basel, Switzerland) · 2022Review
- Systematic Investigation of Docking Failures in Large-Scale Structure-Based Virtual Screening.ACS omega · 2022Article
- In Vitro and In Silico Study of the α-Glucosidase and Lipase Inhibitory Activities of Chemical Constituents fromPlants (Basel, Switzerland) · 2022Article
- Multitarget Action of Xanthones fromMolecules (Basel, Switzerland) · 2022Article
- dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules.Journal of molecular graphics & modelling · 2021Article
- Synthesis, Antiproliferative Activity and Molecular Docking Studies of Novel Doubly Modified Colchicine Amides and Sulfonamides as Anticancer Agents.Molecules (Basel, Switzerland) · 2020Article
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2 authors.
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Abstract
Molecular docking is a well-established computational technique that aims to predict how a ligand binds to a specific protein target, as well as to assess the strength of the binding. Although docking programs are used worldwide for drug discovery, it is not always simple to identify which program or combination of programs provides the best results for a target of interest. Here we present DockBox, a computational package designed to facilitate the use of multiple docking and scoring programs allowing to combine them using different consensus strategies. As part of the DockBox package, a new consensus docking method called score-based consensus docking (SBCD) is introduced. SBCD was found to significantly improve the pose prediction success rates of single docking programs. When applied to virtual screening, SBCD enhanced enrichment factors while producing higher hit rates than standard consensus docking (CD). SBCD can be run with almost no additional computational cost and time compared to CD, if the same docking programs are used for pose generation. Furthermore, SBCD allows the use of many scoring functions to assess consensus without significant overhead, making it a promising new approach for the screening of large chemical libraries. DockBox is an open-source package publicly available at https://pypi.org/project/dockbox .
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