CoGT: Ensemble Machine Learning Method and Its Application on JAK Inhibitor Discovery.

ABSTRACT: The discovery of new drug candidates to inhibit an intended target is a complex and resource-consuming process. A machine learning (ML) method for predicting drug-target interactions (DTI) is a potential solution to improve the efficiency. However, traditional ML approaches have limitations in accuracy. In this study, we developed a novel ensemble model CoGT for DTI prediction using multilayer perceptron (MLP), which integrated graph-based models to extract non-Euclidean molecular structures and large pretrained models, specifically chemBERTa, to process simplified molecular input line entry systems (SMILES). The performance of CoGT was evaluated using compounds inhibiting four Janus kinases (JAKs). Results showed that the large pretrained model, chemBERTa, was better than other convention

SUBMITTER: Bu Y 

PROVIDER: S-EPMC10099439 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature