The Final of the 2nd AI Drug Discovery Algorithm Competition Successfully Held at the School of Pharmaceutical Sciences, Tsinghua University
On December 22, 2024, the Final of the 2nd AI Drug Discovery Algorithm Competition was successfully held at the School of Pharmaceutical Sciences, Tsinghua University.The main…
Neuron | An intermediate open structure reveals the gating transition of the mechanically activated PIEZO1 channel
ABSTRACT: PIEZO1 is a mechanically activated cation channel that undergoes force-induced activation and inactivation. However, its distinct structural states remain undefined.…
Preprint | Enhancing Enzyme Activity with Mutation Combinations Guided by Few-shot Learning and Causal Inference
ABSTRACT: Designing enzyme sequences to enhance product yield represents a fundamental challenge in metabolic engineering. Here, we established a workflow that integrates comp…
Nature Methods | EvoAI enables extreme compression and reconstruction of the protein sequence space
ABSTRACT: Designing proteins with improved functions requires a deep understanding of how sequence and function are related, a vast space that is hard to explore. The ability …
Congratulations to undergraduate Jue Wang for publishing an academic paper
Undergraduate Jue Wang has published an article titled “Protein-small molecule binding site prediction based on a pre-trained protein language model with contrastive learning”…
Journal of Cheminformatics | Protein-small molecule binding site prediction based on a pre-trained protein language model with contrastive learning
ABSTRACT: Predicting protein-small molecule binding sites, the initial step in structure-guided drug design, remains challenging for proteins lacking experimentally derived li…
Nature Communications | Coronavirus envelope protein activates TMED10-mediated unconventional secretion of inflammatory factors
ABSTRACT: The precise cellular mechanisms underlying heightened proinflammatory cytokine production during coronavirus infection remain incompletely understood. Here we identi…
Congratulations to PhD Student Yuming Zhang for His Achievement in the AI4S Cup!
Recently, PhD student Yuming Zhang won the first prize in the "AI4S Cup – Predicting the Relationship Between Enzyme Function and Mutant Sequences." This competition was joint…
Nature | Molecular basis of human noradrenaline transporter reuptake and inhibition
ABSTRACT: Noradrenaline, also known as norepinephrine, has a wide range of activities and effects on most brain cell types1. Its reuptake from the synaptic cleft heavily relie…
Journal of Chemical Theory and Computation | PointGAT: A Quantum Chemical Property Prediction Model Integrating Graph Attention and 3D Geometry
ABSTRACT: Predicting quantum chemical properties is a fundamental challenge for computational chemistry. While the development of graph neural networks has advanced molecular …
