Year: 2024
Type: article
Abstract: Diabetes mellitus (DM) is a global health concern, and dipeptidyl peptidase-4 (DPP-4) is a key therapeutic target. The study used three machine learning and deep learning models to predict potential DPP-4 inhibitors using a curated data set of 6,750 compounds. The models included support vector machine (SVM), random forest (RF), naive Bayes (NB), and multitask deep neural network (MTDNN). The MTDNN model demonstrated strong predictive performance, achieving 98.62% train accuracy and 98.42% test accuracy for predicting DPP-4 inhibitors and a correlation coefficient of 0.979 for training and 0.977 for the test data set, with low training and test errors while predicting corresponding IC 50 values. The MTDNN model predicted potential inhibitors using an external data set of FDA-approved drugs, identifying 100 compounds. Among these, five compounds stood out with promising molecular docking and dynamic profiles, suggesting their potential as repurposed drugs for targeting DPP-4 and offering hope for the future of diabetes treatment.
Source: ACS Medicinal Chemistry Letters
Authors: Nitin Wankhade, Anju Sharma, Mushtaq Ahmad Wani, Aritra Banerjee, Prabha Garg
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
Awards: G277249973, G3700968317, G6196806735
OpenAlex ID: W4403052855