arXiv | Improving the accuracy and generalizability of molecular property regression models with a substructure-substitution-rule-informed framework
ABSTRACT: Artificial Intelligence (AI)-aided drug discovery is an active research field, yet AI models often exhibit poor accuracy in regression tasks for molecular property p…
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…
