Journal of Chemical Information and Modeling | GLMCyp: A Deep Learning-Based Method for CYP450-Mediated Reaction Site Prediction
ABSTRACT: Cytochrome P450 enzymes (CYP450s) play crucial roles in metabolizing many drugs, and thus, local chemical structure can profoundly influence drug efficacy and toxici…
bioRxiv | Automatically Defining Protein Words for Diverse Functional Predictions Based on Attention Analysis of a Protein Language Model
ABSTRACT: Understanding the relationship between protein sequence and function remains a longstanding challenge in bioinformatics, and to date the lion’s share of related tool…
Nature Communications | Barcoded screening identifies nanocarriers for protein delivery to kidney
ABSTRACT: Targeted protein delivery with nanocarriers holds significant potential to enhance therapeutic outcomes by precisely directing proteins to specific organs or tissues…
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…
