Machine learning models for predicting interaction affinity energy between human serum proteins and hemodialysis membrane materials

Membrane incompatibility poses significant health risks, including severe complications and potential fatality. Surface modification of membranes has emerged as a pivotal technology in the membrane industry, aiming to improve the hemocompatibility and performance of dialysis membranes by mitigating undesired membrane-protein interactions, which can lead to fouling and subsequent protein adsorption. Affinity energy, defined as the strength of interaction between membranes and human serum proteins, plays a crucial role in assessing membrane-protein interactions. These interactions may trigger adverse reactions, potentially harmful to patients. Researchers often rely on trial-and-error approaches to enhance membrane hemocompatibility by reducing these interactions. This study focuses on developing machine learning algorithms that accurately and rapidly predict affinity energy between novel chemical structures of membrane materials and human serum proteins, based on a molecular docking dataset. Various membrane materials with distinct characteristics, chemistry, and orientation are considered in conjunction with different proteins. A comparative analysis of linear regression, K-nearest neighbors regression, decision tree regression, random forest regression, XGBoost regression, lasso regression, and support vector regression is conducted to predict affinity energy. The dataset, comprising 916 records for both training and test segments, incorporates 12 parameters extracted from data points and involves six different proteins. Results indicate that random forest (R² = 0.8987, MSE = 0.36, MAE = 0.45) and XGBoost (R² = 0.83, MSE = 0.49, MAE = 0.49) exhibit comparable predictive performance on the training dataset. However, random forest outperforms XGBoost on the testing dataset. Seven machine learning algorithms for predicting affinity energy are analyzed and compared, with random forest demonstrating superior predictive accuracy. The application of machine learning in predicting affinity energy holds significant promise for researchers and professionals in hemodialysis. These models, by enabling early interventions in hemodialysis membranes, could enhance patient safety and optimize the care of hemodialysis patients.