PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
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Feb 25, 2026 - Python
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pka-predictions
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pKa estimates for proteins using an ensemble approach
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Jul 11, 2025 - Python
Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on
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Jun 17, 2024 - Python
Implementation of pKALM: Accurate and Rapid Prediction of Protein pKa: Protein Language Models Reveal the Sequence-pKa Relationship
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Feb 24, 2026 - Python
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