Xiaojun Yao

Orcid: 0000-0002-8974-0173

According to our database1, Xiaojun Yao authored at least 70 papers between 2001 and 2024.

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Bibliography

2024
Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space.
J. Chem. Inf. Model., February, 2024

Unraveling the allosteric inhibition mechanism of PARP-1 CAT and the D766/770A mutation effects via Gaussian accelerated molecular dynamics and Markov state model.
Comput. Biol. Medicine, January, 2024

2023
Evaluating Machine Learning Methods of Analyzing Multiclass Metabolomics.
J. Chem. Inf. Model., December, 2023

Inventory of Glacial Lake in the Southeastern Qinghai-Tibet Plateau Derived from Sentinel-1 SAR Image and Sentinel-2 MSI Image.
Remote. Sens., November, 2023

Small-Molecule Conformer Generators: Evaluation of Traditional Methods and AI Models on High-Quality Data Sets.
J. Chem. Inf. Model., November, 2023

CODD-Pred: A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules.
J. Chem. Inf. Model., October, 2023

Glacier Change in the West Kunlun Main Peak Area from 2000 to 2020.
Remote. Sens., September, 2023

Surging Glaciers in High Mountain Asia between 1986 and 2021.
Remote. Sens., September, 2023

HF-DDI: Predicting Drug-Drug Interaction Events Based on Multimodal Hybrid Fusion.
J. Comput. Biol., September, 2023

Glacier Change and Its Influencing Factors in the Northern Part of the Kunlun Mountains.
Remote. Sens., August, 2023

GCFMCL: predicting miRNA-drug sensitivity using graph collaborative filtering and multi-view contrastive learning.
Briefings Bioinform., July, 2023

HeadTailTransfer: An efficient sampling method to improve the performance of graph neural network method in predicting sparse ncRNA-protein interactions.
Comput. Biol. Medicine, May, 2023

Improving drug-target affinity prediction via feature fusion and knowledge distillation.
Briefings Bioinform., May, 2023

Unbiased molecular dynamics simulation of a first-in-class small molecule inhibitor binds to oncostatin M.
Comput. Biol. Medicine, March, 2023

Simulations of Snowmelt Runoff in a High-Altitude Mountainous Area Based on Big Data and Machine Learning Models: Taking the Xiying River Basin as an Example.
Remote. Sens., February, 2023

Predicting molecular properties based on the interpretable graph neural network with multistep focus mechanism.
Briefings Bioinform., January, 2023

2022
Comparison of Lake Ice Extraction Methods Based on MODIS Images.
Remote. Sens., 2022

Analysis of the Variability and Influencing Factors of Ice Thickness during the Ablation Period in Qinghai Lake Using the GPR Ice Monitoring System.
Remote. Sens., 2022

Temporal and Spatial Changes and GLOF Susceptibility Assessment of Glacial Lakes in Nepal from 2000 to 2020.
Remote. Sens., 2022

The Evolution of the Glacier Surges in the Tuanjie Peak, the Qilian Mountains.
Remote. Sens., 2022

Long-Term Temporal and Spatial Monitoring of Cladophora Blooms in Qinghai Lake Based on Multi-Source Remote Sensing Images.
Remote. Sens., 2022

An adaptive graph learning method for automated molecular interactions and properties predictions.
Nat. Mach. Intell., 2022

Do cloud-based enterprise resource planning systems affect the productivity of human resources in the COVID-19 era?
Kybernetes, 2022

Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation.
J. Chem. Inf. Model., 2022

Explore the mechanism and substance basis of Mahuang FuziXixin Decoction for the treatment of lung cancer based on network pharmacology and molecular docking.
Comput. Biol. Medicine, 2022

2021
Remote Sensing Monitoring of Advancing and Surging Glaciers in the Tien Shan, 1990-2019.
Remote. Sens., 2021

Effect of Ecological Construction Engineering on Vegetation Restoration: A Case Study of the Loess Plateau.
Remote. Sens., 2021

Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays.
J. Comput. Aided Mol. Des., 2021

Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?
Briefings Bioinform., 2021

Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions.
Briefings Bioinform., 2021

An effective self-supervised framework for learning expressive molecular global representations to drug discovery.
Briefings Bioinform., 2021

TrimNet: learning molecular representation from triplet messages for biomedicine.
Briefings Bioinform., 2021

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm.
Briefings Bioinform., 2021

2020
Monitoring the Ice Phenology of Qinghai Lake from 1980 to 2018 Using Multisource Remote Sensing Data and Google Earth Engine.
Remote. Sens., 2020

Learn molecular representations from large-scale unlabeled molecules for drug discovery.
CoRR, 2020

Comprehensive assessment of nine docking programs on type II kinase inhibitors: prediction accuracy of sampling power, scoring power and screening power.
Briefings Bioinform., 2020

2019
Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations.
J. Chem. Inf. Model., 2019

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?
J. Chem. Inf. Model., 2019

DeepDock: Enhancing Ligand-protein Interaction Prediction by a Combination of Ligand and Structure Information.
Proceedings of the 2019 IEEE International Conference on Bioinformatics and Biomedicine, 2019

2017
Discovery of small molecules binding to the normal conformation of prion by combining virtual screening and multiple biological activity evaluation methods.
J. Comput. Aided Mol. Des., 2017

Molecular basis of P450 OleTJE: an investigation of substrate binding mechanism and major pathways.
J. Comput. Aided Mol. Des., 2017

2015
In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease.
J. Chem. Inf. Model., 2015

2014
Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis.
J. Chem. Inf. Model., 2014

2013
Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis.
J. Chem. Inf. Model., 2013

2012
Molecular mechanism of HIV-1 integrase-vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective.
J. Comput. Chem., 2012

A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues.
J. Comput. Chem., 2012

2011
Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase.
J. Chem. Inf. Model., 2011

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors.
J. Chem. Inf. Model., 2011

<i>In silico</i> prediction of deleterious single amino acid polymorphisms from amino acid sequence.
J. Comput. Chem., 2011

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation.
J. Comput. Chem., 2011

2010
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set.
J. Chem. Inf. Model., 2010

A combined molecular modeling study on gelatinases and their potent inhibitors.
J. Comput. Chem., 2010

A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists.
J. Comput. Chem., 2010

Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors.
J. Comput. Chem., 2010

2009
A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.
J. Comput. Chem., 2009

2008
QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling.
J. Comput. Chem., 2008

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors.
J. Comput. Aided Mol. Des., 2008

2006
Benchmarking of Linear and Nonlinear Approaches for Quantitative Structure-Property Relationship Studies of Metal Complexation with Ionophores.
J. Chem. Inf. Model., 2006

2005
Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines.
J. Comput. Aided Mol. Des., 2005

The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine.
J. Comput. Aided Mol. Des., 2005

2004
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression.
J. Chem. Inf. Model., 2004

QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine.
J. Chem. Inf. Model., 2004

An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines.
J. Chem. Inf. Model., 2004

Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs.
J. Chem. Inf. Model., 2004

Quantitative Prediction of log<i>k</i> of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine.
J. Chem. Inf. Model., 2004

QSAR and classification models of a novel series of COX-2 selective inhibitors: 1, 5-diarylimidazoles based on support vector machines.
J. Comput. Aided Mol. Des., 2004

2003
QSAR Study of Ethyl 2-[(3-Methyl-2, 5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-B Mediated Gene Expression Based on Support Vector Machines.
J. Chem. Inf. Comput. Sci., 2003

Diagnosing Breast Cancer Based on Support Vector Machines.
J. Chem. Inf. Comput. Sci., 2003

2002
Radial Basis Function Neural Network Based QSPR for the Prediction of Critical Pressures of Substituted Benzenes.
Comput. Chem., 2002

2001
Prediction of Enthalpy of Alkanes by the Use of Radial Basis Function Neural Networks.
Comput. Chem., 2001


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