30 citations · 30 across the 2 of their papers we have counts for
3 papers
q-bio.BM2025
CovDocker: Benchmarking Covalent Drug Design with Tasks, Datasets, and Solutions
Yangzhe Peng, Kaiyuan Gao, Liang He +4
Molecular docking plays a crucial role in predicting the binding mode of ligands to target proteins, and covalent interactions, which involve the formation of a covalent bond betwe…
physics.chem-ph2023★ 30 cited
Towards Predicting Equilibrium Distributions for Molecular Systems with Deep Learning
Shuxin Zheng, Jiyan He, Chang Liu +15
Advances in deep learning have greatly improved structure prediction of molecules. However, many macroscopic observations that are important for real-world applications are not fun…
q-bio.BM2022
Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design
Kehan Wu, Yingce Xia, Yang Fan +7
Structure-based drug design is drawing growing attentions in computer-aided drug discovery. Compared with the virtual screening approach where a pre-defined library of compounds ar…