Role of Structural, Pharmacokinetic, and Energy Properties in the High-Throughput Prediction of Redox Potentials for Organic Molecules with Experimental Calibration

Apurva Kalia; Vladimir Porokhin; Benjamin T. Blackburn; Robyn A. C. Alba; Caroline M. Ajo‐Franklin; Emily Mevers; Soha Hassoun

doi:10.1021/acsomega.5c03722

February 23, 2026ACS OmegaOpen Access

Role of Structural, Pharmacokinetic, and Energy Properties in the High-Throughput Prediction of Redox Potentials for Organic Molecules with Experimental Calibration

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Key Points

The aim is to enhance the prediction of redox potentials for small organic molecules using computational descriptors.
Investigation of structural and functional properties, molecular energies, and drug-like properties as predictors.
Application of Gaussian Process Regression for modeling redox potentials.
Training and testing on three diverse organic molecule datasets.
GPR-based predictions correlate well with experimental redox potential data.
The model performs effectively with individual features and a combination of molecular descriptors.

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Implication

This work demonstrates a GPR model that predicts redox potential in organic molecules, indicating effective computational methods for experimental calibration.

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Cite This Study

Kalia et al. (2026) studied this question.

synapsesocial.com/papers/699fe2eb95ddcd3a253e66b6 https://doi.org/10.1021/acsomega.5c03722

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Role of Structural, Pharmacokinetic, and Energy Properties in the High-Throughput Prediction of Redox Potentials for Organic Molecules with Experimental Calibration

Key Points

No abstract yet

Implication

Discussion

Cite This Study

Role of Structural, Pharmacokinetic, and Energy Properties in the High-Throughput Prediction of Redox Potentials for Organic Molecules with Experimental Calibration

Key Points

No abstract yet

Implication

Discussion

Cite This Study

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