ArticleChemical biology & drug design2018
Ensemble docking to difficult targets in early-stage drug discovery: Methodology and application to fibroblast growth factor 23.
Article in Chemical biology & drug design, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 35 citations in OpenAlex.
- Tracking flaviviral protease conformational dynamics by tuning single-molecule nanopore tweezers.Biophysical journal · 2025Article
- Ensemble Docking as a Tool for the Rational Design of PeptidomimeticInternational journal of molecular sciences · 2024Article
- Predicting the effects of rare genetic variants on oncogenic signaling pathways: A computational analysis of HRAS protein function.Frontiers in chemistry · 2023Article
- Target-Based Small Molecule Drug Discovery for Colorectal Cancer: A Review of Molecular Pathways and In Silico Studies.Biomolecules · 2022Review
- Essential Dynamics Ensemble Docking for Structure-Based GPCR Drug Discovery.Frontiers in molecular biosciences · 2022Article
- A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa.Molecules (Basel, Switzerland) · 2021Article
- Discovery ofJournal of medicinal chemistry · 2021Article
- Design and development of FGF-23 antagonists: Definition of the pharmacophore and initial structure-activity relationships probed by synthetic analogues.Bioorganic & medicinal chemistry · 2021Article
- Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.Journal of chemical information and modeling · 2020Article
- Retrospective ensemble docking of allosteric modulators in an adenosine G-protein-coupled receptor.Biochimica et biophysica acta. General subjects · 2020Article
- Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.ChemRxiv : the preprint server for chemistry · 2020Article
- Protein Binding Pocket Optimization for Virtual High-Throughput Screening (vHTS) Drug Discovery.ACS omega · 2020Article
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Authors and funding
7 authors at 2 institutions in 1 country.
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Abstract
Ensemble docking is now commonly used in early-stage in silico drug discovery and can be used to attack difficult problems such as finding lead compounds which can disrupt protein-protein interactions. We give an example of this methodology here, as applied to fibroblast growth factor 23 (FGF23), a protein hormone that is responsible for regulating phosphate homeostasis. The first small-molecule antagonists of FGF23 were recently discovered by combining ensemble docking with extensive experimental target validation data (Science Signaling, 9, 2016, ra113). Here, we provide a detailed account of how ensemble-based high-throughput virtual screening was used to identify the antagonist compounds discovered in reference (Science Signaling, 9, 2016, ra113). Moreover, we perform further calculations, redocking those antagonist compounds identified in reference (Science Signaling, 9, 2016, ra113) that performed well on drug-likeness filters, to predict possible binding regions. These predicted binding modes are rescored with the molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) approach to calculate the most likely binding site. Our findings suggest that the antagonist compounds antagonize FGF23 through the disruption of protein-protein interactions between FGF23 and fibroblast growth factor receptor (FGFR).
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