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pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.

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Title: pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.
Authors: Baikété J; Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon., Malloum A; Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon. MalloumA@ufs.ac.za.; Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein, 9300, South Africa. MalloumA@ufs.ac.za., Conradie J; Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein, 9300, South Africa.
Source: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2025 Nov 25; Vol. 40 (1), pp. 5. Date of Electronic Publication: 2025 Nov 25.
Publication Type: Journal Article; Review
Journal Info: Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Baikété+J%22">Baikété J</searchLink>; Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon.<br /><searchLink fieldCode="AU" term="%22Malloum+A%22">Malloum A</searchLink>; Department of Physics, Faculty of Science, University of Maroua, PO BOX 46, Maroua, Cameroon. MalloumA@ufs.ac.za.; Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein, 9300, South Africa. MalloumA@ufs.ac.za.<br /><searchLink fieldCode="AU" term="%22Conradie+J%22">Conradie J</searchLink>; Department of Chemistry, University of the Free State, PO BOX 339, Bloemfontein, 9300, South Africa.
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  Data: <searchLink fieldCode="JN" term="%228710425%22">Journal of computer-aided molecular design</searchLink> [J Comput Aided Mol Des] 2025 Nov 25; Vol. 40 (1), pp. 5. <i>Date of Electronic Publication: </i>2025 Nov 25.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Springer%22">Springer </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>8710425 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-4951 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%220920654X%22">0920654X </searchLink><i>NLM ISO Abbreviation: </i>J Comput Aided Mol Des <i>Subsets: </i>MEDLINE
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        Value: 10.1007/s10822-025-00719-9
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      – TitleFull: pKa prediction for small molecules: an overview of experimental, quantum, and machine learning-based approaches.
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              Text: 2025 Nov 25
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              Y: 2025
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