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Estimating binding affinities by docking/scoring methods using variable protonation states

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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Very fast empirical prediction and rationalization of protein pK a values
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Protein–protein binding is often associated with changes in protonation state
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Very fast prediction and rationalization of pKa values for protein–ligand complexes
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Inclusion of ionization states of ligands in affinity calculations
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inferredcites →https://doi.org/10.1146/annurev.biophys.36.040306.132550openalex-snapshot
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