GTransCYPs: an improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors.

State‑of‑the‑art medical studies proved that predicting CYP450 enzyme inhibitors is beneficial in the early stage of drug discovery. However, accurate machine learning-based (ML) in silico methods for predicting CYP450 inhibitors remains challenging. Here, we introduce GTransCYPs, an improved graph neural network (GNN) with a transformer mechanism for predicting CYP450 inhibitors.

ERL-ProLiGraph: Enhanced representation learning on protein-ligand graph structured data for binding affinity prediction.

Predicting Protein-Ligand Binding Affinity (PLBA) is pivotal in drug development, as accurate estimations of PLBA expedite the identification of promising drug candidates for specific targets, thereby accelerating the drug discovery process. Despite substantial advancements in PLBA prediction, developing an efficient and more accurate method remains non-trivial. Unlike previous computer-aid PLBA studies which primarily using ligand SMILES and protein sequences represented as strings, this research introduces a Deep Learning-based method, the Enhanced Representation Learning on Protein-Ligand Graph Structured data for Binding Affinity Prediction (ERL-ProLiGraph).

ResBiGAAT: Residual Bi-GRU with attention for protein-ligand binding affinity prediction.

Protein-ligand interaction plays a crucial role in drug discovery, facilitating efficient drug development and enabling drug repurposing. Several computational algorithms, such as Graph Neural Networks and Convolutional Neural Networks, have been proposed to predict the binding affinity using the three-dimensional structure of ligands and proteins. However, there are limitations due to the need for experimental characterization of the three-dimensional structure of protein sequences, which is still lacking for some proteins.

Optimal Feature Selection-Based Dental Caries Prediction Model Using Machine Learning for Decision Support System.

The high frequency of dental caries is a major public health concern worldwide. The condition is common, particularly in developing countries. Because there are no evident early-stage signs, dental caries frequently goes untreated.

Predicting Site Energy Usage Intensity Using Machine Learning Models.

Climate change is a shift in nature yet a devastating phenomenon, mainly caused by human activities, sometimes with the intent to generate usable energy required in humankind's daily life. Addressing this alarming issue requires an urge for energy consumption evaluation. Predicting energy consumption is essential for determining what factors affect a site's energy usage and in turn, making actionable suggestions to reduce wasteful energy consumption.

MMDCP: Multi-Modal Dental Caries Prediction for Decision Support System Using Deep Learning.

In recent years, healthcare has gained unprecedented attention from researchers in the field of Human health science and technology. Oral health, a subdomain of healthcare described as being very complex, is threatened by diseases like dental caries, gum disease, oral cancer, etc. The critical point is to propose an identification mechanism to prevent the population from being affected by these diseases.

GCRNN: graph convolutional recurrent neural network for compound-protein interaction prediction.

Background: Compound-protein interaction prediction is necessary to investigate health regulatory functions and promotes drug discovery. Machine learning is becoming increasingly important in bioinformatics for applications such as analyzing protein-related data to achieve successful solutions. Modeling the properties and functions of proteins is important but challenging, especially when dealing with predictions of the sequence type.