Xiao He

Orcid: 0000-0002-4199-8175

Affiliations:
  • East China Normal University, School of Chemistry and Molecular Engineering, Shanghai, China
  • University of Florida, Department of Chemistry, Gainesville, FL, USA (PhD 2010)


According to our database1, Xiao He authored at least 14 papers between 2013 and 2024.

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Bibliography

2024
Evolutionary Retrosynthetic Route Planning [Research Frontier].
IEEE Comput. Intell. Mag., August, 2024

Graph Curvature Flow-Based Masked Attention.
J. Chem. Inf. Model., 2024

Zeoformer: Coarse-Grained Periodic Graph Transformer for OSDA-Zeolite Affinity Prediction.
CoRR, 2024

2023
Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening.
J. Chem. Inf. Model., November, 2023

Supervised learning of a chemistry functional with damped dispersion.
Nat. Comput. Sci., 2023

Evolutionary Retrosynthetic Route Planning.
CoRR, 2023

Discovery of Mcl-1 inhibitors through virtual screening, molecular dynamics simulations and in vitro experiments.
Comput. Biol. Medicine, 2023

2022
Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation.
Comput. Biol. Chem., 2022

2021
DeepBSP - a Machine Learning Method for Accurate Prediction of Protein-Ligand Docking Structures.
J. Chem. Inf. Model., 2021

2020
Development of a New Scoring Function for Virtual Screening: APBScore.
J. Chem. Inf. Model., 2020

2018
Fragment-based quantum mechanical calculation of protein-protein binding affinities.
J. Comput. Chem., 2018

2016
A Semiautomated Structure-Based Method To Predict Substrates of Enzymes via Molecular Docking: A Case Study with <i>Candida antarctica</i> Lipase B.
J. Chem. Inf. Model., 2016

PBSA_E: A PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity.
J. Chem. Inf. Model., 2016

2013
Improving the Scoring of Protein-Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization.
J. Chem. Inf. Model., 2013


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