ArticleJournal of chemical theory and computation2017
POVME 3.0: Software for Mapping Binding Pocket Flexibility.
Article in Journal of chemical theory and computation, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 118 papers.
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118 citing papers in PubMed.
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- Selective control of ligand binding through a distal mutation that alters the protein native ensemble.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
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- Converting Escherichia coli isochorismatase YecD into γ-lactamase.Bioresources and bioprocessing · 2025Article
- A polycyclic scaffold identified by structure-based drug design effectively inhibits the human P2X7 receptor.Nature communications · 2025Article
- Exploring Conformational Transitions in Biased and Balanced Ligand Binding of GLP-1R.Molecules (Basel, Switzerland) · 2025Article
- Unlocking the potential of phytochemicals in inhibiting SARS-CoV-2 MScientific reports · 2025Article
- SARS-CoV-2 Mpro Dihedral Angles Reveal Allosteric Signaling.Proteins · 2025Article
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7 authors.
Funding
Abstract
We present a substantial update to the open-source POVME binding pocket analysis software. New capabilities of POVME 3.0 include a flexible chemical coloring scheme for feature identification, postanalysis tools for comparing large ensembles of pockets (e.g., from molecular dynamics simulations), and the introduction of scripts and methods that facilitate binding pocket comparison and analysis. We envision the use of this software for visualization of binding pocket dynamics, selection of representative structures for ensemble docking, and incorporation of molecular dynamics results into ligand design efforts.
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