3 papers
q-bio.BM2025
A Collaborative Framework Integrating Large Language Model and Chemical Fragment Space: Mutual Inspiration for Lead Design
Hao Tuo, Yan Li, Xuanning Hu +3
Combinatorial optimization algorithm is essential in computer-aided drug design by progressively exploring chemical space to design lead compounds with high affinity to target prot…
q-bio.BM2025
GenShin: Guiding Rational Liposome Design by Ranking Liposomal Protein Corona through a Docking-Pose-Free GNN
Pingfei Zhu, Hongyi Liu, Xueyan Liu +2
Rational design of lipid nanoparticles (LNPs) for tissue-specific delivery critically depends on predicting the composition of the protein corona that forms on the lipid surface af…
q-bio.BM2024
Diffusion-Driven Generative Framework for Molecular Conformation Prediction
Bobin Yang, Jie Deng, Zhenghan Chen +1
The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry…