PredPS: Attention-based graph neural network for predicting stability of compounds in human plasma.

ABSTRACT: Stability of compounds in the human plasma is crucial for maintaining sufficient systemic drug exposure and considered an essential factor in the early stages of drug discovery and development. The rapid degradation of compounds in the plasma can result in poor in vivo efficacy. Currently, there are no open-source software programs for predicting human plasma stability. In this study, we developed an attention-based graph neural network, PredPS to predict the plasma stability of compounds in human plasma using in-house and open-source datasets. The PredPS outperformed the two machine learning and two deep learning algorithms that were used for comparison indicating its stability-predicting efficiency. PredPS achieved an area under the receiver operating characteristic curve of 90.1%, accur

SUBMITTER: Jang WD 

PROVIDER: S-EPMC10362732 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature