20 citations · 28 across the 4 of their papers we have counts for
5 papers
PASSerRank: Prediction of Allosteric Sites with Learning to Rank
Hao Tian, Sian Xiao, Xi Jiang +1
Allostery plays a crucial role in regulating protein activity, making it a highly sought-after target in drug development. One of the major challenges in allosteric drug research i…
LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories
Hao Tian, Xi Jiang, Sian Xiao +3
Molecular dynamics (MD) simulation is widely used to study protein conformations and dynamics. However, conventional simulation suffers from being trapped in some local energy mini…
Accurate ADMET Prediction with XGBoost
Hao Tian, Rajas Ketkar, Peng Tao
The absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties are important in drug discovery as they define efficacy and safety. In this work, we applied an…
Deciphering the Protein Motion of S1 Subunit in SARS-CoV-2 Spike Glycoprotein Through Integrated Computational Methods
Hao Tian, Peng Tao
The novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a major worldwide public health emergency that has infected over million people. The partially open…
ivis Dimensionality Reduction Framework for Biomacromolecular Simulations
Hao Tian, Peng Tao
Molecular dynamics (MD) simulations have been widely applied to study macromolecules including proteins. However, high-dimensionality of the datasets produced by simulations makes…