Dataset Information

Developing a machine learning model for accurate nucleoside hydrogels prediction based on descriptors.

ABSTRACT: Supramolecular hydrogels derived from nucleosides have been gaining significant attention in the biomedical field due to their unique properties and excellent biocompatibility. However, a major challenge in this field is that there is no model for predicting whether nucleoside derivative will form a hydrogel. Here, we successfully develop a machine learning model to predict the hydrogel-forming ability of nucleoside derivatives. The optimal model with a 71% (95% Confidence Interval, 0.69-0.73) accuracy is established based on a dataset of 71 reported nucleoside derivatives. 24 molecules are selected via the optimal model external application and the hydrogel-forming ability is experimentally verified. Among these, two rarely reported cation-independent nucleoside hydrogels are found. Based on their self-assemble mechanisms, the cation-independent hydrogel is found to have potential applications in rapid visual detection of Ag⁺ and cysteine. Here, we show the machine learning model may provide a tool to predict nucleoside derivatives with hydrogel-forming ability.

SUBMITTER: Li W

PROVIDER: S-EPMC10960799 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Developing a machine learning model for accurate nucleoside hydrogels prediction based on descriptors.

Li Weiqi W Wen Yinghui Y Wang Kaichao K Ding Zihan Z Wang Lingfeng L Chen Qianming Q Xie Liang L Xu Hao H Zhao Hang H

Nature communications 20240323 1

Supramolecular hydrogels derived from nucleosides have been gaining significant attention in the biomedical field due to their unique properties and excellent biocompatibility. However, a major challenge in this field is that there is no model for predicting whether nucleoside derivative will form a hydrogel. Here, we successfully develop a machine learning model to predict the hydrogel-forming ability of nucleoside derivatives. The optimal model with a 71% (95% Confidence Interval, 0.69-0.73) a ...[more]

PMID: 38521777

Similar Datasets

Project description:Alzheimer's disease (AD) has its onset many decades before dementia develops, and work is ongoing to characterise individuals at risk of decline on the basis of early detection through biomarker and cognitive testing as well as the presence/absence of identified risk factors. Risk prediction models for AD based on various computational approaches, including machine learning, are being developed with promising results. However, these approaches have been criticised as they are unable to generalise due to over-reliance on one data source, poor internal and external validations, and lack of understanding of prediction models, thereby limiting the clinical utility of these prediction models. We propose a framework that employs a transfer-learning paradigm with ensemble learning algorithms to develop explainable personalised risk prediction models for dementia. Our prediction models, known as source models, are initially trained and tested using a publicly available dataset (n = 84,856, mean age = 69 years) with 14 years of follow-up samples to predict the individual risk of developing dementia. The decision boundaries of the best source model are further updated by using an alternative dataset from a different and much younger population (n = 473, mean age = 52 years) to obtain an additional prediction model known as the target model. We further apply the SHapely Additive exPlanation (SHAP) algorithm to visualise the risk factors responsible for the prediction at both population and individual levels. The best source model achieves a geometric accuracy of 87%, specificity of 99%, and sensitivity of 76%. In comparison to a baseline model, our target model achieves better performance across several performance metrics, within an increase in geometric accuracy of 16.9%, specificity of 2.7%, and sensitivity of 19.1%, an area under the receiver operating curve (AUROC) of 11% and a transfer learning efficacy rate of 20.6%. The strength of our approach is the large sample size used in training the source model, transferring and applying the "knowledge" to another dataset from a different and undiagnosed population for the early detection and prediction of dementia risk, and the ability to visualise the interaction of the risk factors that drive the prediction. This approach has direct clinical utility.

Dataset Information

Developing a machine learning model for accurate nucleoside hydrogels prediction based on descriptors.

Publications

Developing a machine learning model for accurate nucleoside hydrogels prediction based on descriptors.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets