Biochemistry | Pharmacology Exploring biased activation characteristics by molecular dynamics simulation and machine learning for the μ-opioid receptor. March 21, 2024
COVID-19 Therapy | Drug Repurposing | Pharmacology Attention Mechanism-Based Graph Neural Network Model for Effective Activity Prediction of SARS-CoV-2 Main Protease Inhibitors: Application to Drug Repurposing as Potential COVID-19 Therapy. November 14, 2023
Bioinformatics | Genomics | Oncology Multi-omics integration analysis of GPCRs in pan-cancer to uncover inter-omics relationships and potential driver genes. May 18, 2023
Bioinformatics | Drug Development | Pharmacology A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints. April 12, 2023
Chemistry | Materials Science General Graph Neural Network-Based Model To Accurately Predict Cocrystal Density and Insight from Data Quality and Feature Representation. February 3, 2023
Chemistry | Materials Science Correlated RNN Framework to Quickly Generate Molecules with Desired Properties for Energetic Materials in the Low Data Regime. August 23, 2022
Bioinformatics | Computational Biology | Molecular Dynamics An Interpretable Convolutional Neural Network Framework for Analyzing Molecular Dynamics Trajectories: a Case Study on Functional States for G-Protein-Coupled Receptors. March 8, 2022
Pathology A Transfer-Learning-Based Deep Convolutional Neural Network for Predicting Leukemia-Related Phosphorylation Sites from Protein Primary Sequences. February 15, 2022
Material Science | Pharmaceutical Chemistry Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials. October 13, 2021
Genomics | Machine Learning | Oncology Uncovering the prognostic gene signatures for the improvement of risk stratification in cancers by using deep learning algorithm coupled with wavelet transform. May 20, 2020