ArticleJournal of chemical theory and computation2014
POVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume Characteristics.
Article in Journal of chemical theory and computation, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 120 papers.
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Who cites it
120 citing papers in PubMed.
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- QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations.Chemical science · 2023Article
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- Computational and experimental analyses of alanine racemase suggest new avenues for developing allosteric small-molecule antibiotics.Drug development research · 2023Article
- Unlocking the Conformational Changes of P2YMolecules (Basel, Switzerland) · 2023Article
60 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
Funding
Abstract
Analysis of macromolecular/small-molecule binding pockets can provide important insights into molecular recognition and receptor dynamics. Since its release in 2011, the POVME (POcket Volume MEasurer) algorithm has been widely adopted as a simple-to-use tool for measuring and characterizing pocket volumes and shapes. We here present POVME 2.0, which is an order of magnitude faster, has improved accuracy, includes a graphical user interface, and can produce volumetric density maps for improved pocket analysis. To demonstrate the utility of the algorithm, we use it to analyze the binding pocket of RNA editing ligase 1 from the unicellular parasite
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Registered trials
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