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Diabetic Retinopathy (DR), a vision-threatening complication of Dia-betes Mellitus (DM), is a major global concern, particularly in India, which has one of the highest diabetic populations. Prolonged hyperglycemia damages reti-nal…

Accurate prediction of drug-target interaction (DTI) is essential for in silico drug design. For the purpose, we propose a novel approach for predicting DTI using a GNN that directly incorporates the 3D structure of a protein-ligand…

Diabetes Mellitus has no permanent cure to date and is one of the leading causes of death globally. The alarming increase in diabetes calls for the need to take precautionary measures to avoid/predict the occurrence of diabetes. This paper…

Traditional Chinese medicine, as an essential component of traditional medicine, contains active ingredients that serve as a crucial source for modern drug development, holding immense therapeutic potential and development value. A…

Peptides play a pivotal role in a wide range of biological activities through participating in up to 40% protein-protein interactions in cellular processes. They also demonstrate remarkable specificity and efficacy, making them promising…

Drug-target interactions are critical for understanding biological processes and advancing drug discovery. However, traditional methods such as ComplEx-SE, TransE, and DistMult struggle with unseen relationships and negative triplets, which…

Drug-drug interaction (DDI) identification is a crucial aspect of pharmacology research. There are many DDI types (hundreds), and they are not evenly distributed with equal chance to occur. Some of the rarely occurred DDI types are often…

Background and Objectives: Multidrug Resistance (MDR) is a critical global health issue, causing increased hospital stays, healthcare costs, and mortality. This study proposes an interpretable Machine Learning (ML) framework for MDR…

Metabolic Syndrome (MetS) is a cluster of interrelated risk factors that significantly increases the risk of cardiovascular diseases and type 2 diabetes. Despite its global prevalence, accurate prediction of MetS remains challenging due to…

Thanks to the increasing availability of drug-drug interactions (DDI) datasets and large biomedical knowledge graphs (KGs), accurate detection of adverse DDI using machine learning models becomes possible. However, it remains largely an…

Chemical reaction prediction remains a fundamental challenge in organic chemistry, where existing machine learning models face two critical limitations: sensitivity to input permutations (molecule/atom orderings) and inadequate modeling of…

Accurately predicting molecular properties is a challenging but essential task in drug discovery. Recently, many mono-modal deep learning methods have been successfully applied to molecular property prediction. However, the inherent…

Recently, machine learning (ML) has gained popularity in the early stages of drug discovery. This trend is unsurprising given the increasing volume of relevant experimental data and the continuous improvement of ML algorithms. However,…

Medication recommendation is an essential task of AI for healthcare. Existing works focused on recommending drug combinations for patients with complex health conditions solely based on their electronic health records. Thus, they have the…

Preprint Note: This is the author preprint version of a paper accepted for presentation at the IISE Annual Conference & Expo 2025. The final version will appear in the official proceedings. Diabetic retinopathy (DR) is a leading cause of…

Cold-start drug-target interaction (DTI) prediction focuses on interaction between novel drugs and proteins. Previous methods typically learn transferable interaction patterns between structures of drug and proteins to tackle it. However,…

Recently, deep neural network (DNN)-based drug-target interaction (DTI) models were highlighted for their high accuracy with affordable computational costs. Yet, the models' insufficient generalization remains a challenging problem in the…

The imperative for early detection of type 2 diabetes mellitus (T2DM) is challenged by its asymptomatic onset and dependence on suboptimal clinical diagnostic tests, contributing to its widespread global prevalence. While research into…

This paper presents the Derivatives Combination Predictor (DCP), a novel model fusion algorithm for making long-term glucose predictions for diabetic people. First, using the history of glucose predictions made by several models, the future…

Early detection of diabetic retinopathy (DR) is crucial as it allows for timely intervention, preventing vision loss and enabling effective management of diabetic complications. This research performs detection of DR and DME at an early…