DockEM: An Enhanced Method for Atomic-Scale Protein–Ligand Docking Refinement Leveraging Low-to-Medium Resolution Cryo-EM Density Maps

Academic Background and Research Motivation In recent years, protein–ligand docking has rapidly developed as a core technology for virtual drug screening and structure-based drug discovery. Despite improvements in drug discovery efficiency through large-scale high-throughput screening technologies, new drug development still faces high costs, long ...

A Comparison of Random Forest Variable Selection Methods for Regression Modeling of Continuous Outcomes

Background: The Importance of Variable Selection in Machine Learning Regression Models In recent years, the widespread application of machine learning in the fields of bioinformatics and data science has greatly driven the development of predictive modeling. Random forest (RF) regression, as a commonly used ensemble learning algorithm, has become a...

Exploring Diverse Approaches for Predicting Interferon-Gamma Release: Utilizing MHC Class II and Peptide Sequences

Academic Background and Research Significance In recent decades, therapeutic proteins have gained prominence as a research focus in the biopharmaceutical industry due to their huge potential in medicine. With their high targeting ability, therapeutic protein drugs are considered to offer solutions for many acute or chronic diseases (such as certain...

Regularly Updated Benchmark Sets for Statistically Correct Evaluations of AlphaFold Applications

Academic Background: Crossing into a New Era of Protein Structure Prediction Protein structure determination has long stood as one of the central challenges in molecular biology and life sciences. Traditional experimental methods such as X-ray crystallography, nuclear magnetic resonance (NMR), and cryo-electron microscopy have provided a solid foun...

Consensus Statement on the Credibility Assessment of Machine Learning Predictors

1. Background: Machine Learning in Medicine and the Challenge of Credibility In recent years, the rapid development of Artificial Intelligence (AI) and Machine Learning (ML) technologies has brought about a tremendous transformation in the field of healthcare. Particularly in in silico medicine, machine learning predictors have become vital tools f...

Enhancing Multi-Resonance Thermally Activated Delayed Fluorescence Emission via Through-Space Heavy-Atom Effect

Academic Background Organic light-emitting diode (OLED) technology has made remarkable progress in recent years, especially in the field of thermally activated delayed fluorescence (TADF) materials. TADF materials achieve high-efficiency emission by converting triplet excitons into singlet excitons through the reverse intersystem crossing (RISC) pr...

Beyond Natural Synthesis via Solar-Decoupled Biohybrid Photosynthetic System

Beyond Natural Synthesis via Solar-Decoupled Biohybrid Photosynthetic System

Academic Background Photosynthetic microorganisms can directly convert carbon dioxide (CO₂) into high value-added long-chain chemicals by converting solar energy into chemical energy, providing a promising route for CO₂ sequestration and sustainable development. However, the key reducing power generated in photosynthetic reactions—nicotinamide aden...

Borohydride Oxidation-Water Reduction Fuel Cells Advanced by Local Hydroxyl Enrichment-Inhibited Borohydride Hydrolysis on Cu(0) Sites

Academic Background Direct Borohydride Fuel Cells (DBFCs), as a potential carbon-neutral energy source, have attracted considerable attention due to their use of sodium borohydride (NaBH4) as the anode fuel. NaBH4 possesses advantages such as portability, non-toxicity, water solubility, and environmental stability, allowing DBFCs in theory to deliv...

Antigen Spatial-Matching Polyaptamer Nanostructure to Block Coronavirus Infection and Alleviate Inflammation

Academic Background In recent years, multiple outbreaks caused by coronaviruses have occurred globally, such as SARS (Severe Acute Respiratory Syndrome), MERS (Middle East Respiratory Syndrome), and COVID-19 (Novel Coronavirus Pneumonia). These pandemics have not only posed a serious threat to human health but also exposed the inadequacy of emergen...

Drinking Water Purification Using Metal-Organic Frameworks: Removal of Disinfection By-Products

Academic Background With the increasing severity of global clean water shortages, research on drinking water purification technologies has become particularly important. In drinking water treatment processes, chlorination and chlorine dioxide disinfection are commonly used methods. Although they effectively kill bacteria and viruses, they also prod...