Prediction of fibril formation by early-stage amyloid peptide aggregation

por Hu, Jiaojiao, Sun, Huiyong, Hao, Haiping, Zheng, Qiuling
Publicado 2020

P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape

por Sun, Huiyong, Li, Youyong, Tian, Sheng, Wang, Junmei, Hou, Tingjun
Publicado 2014

Fullerene derivatives act as inhibitors of leukocyte common antigen based on molecular dynamics simulations

por Yu, Yi, Sun, Huiyong, Hou, Tingjun, Wang, Suidong, Li, Youyong
Publicado 2018

ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

por Lei, Tailong, Li, Youyong, Song, Yunlong, Li, Dan, Sun, Huiyong, Hou, Tingjun
Publicado 2016

Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses

por Yu, Yang, Wang, Zhe, Wang, Lingling, Tian, Sheng, Hou, Tingjun, Sun, Huiyong
Publicado 2022

Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery

por Sun, Huiyong, Pan, Peichen, Tian, Sheng, Xu, Lei, Kong, Xiaotian, Li, Youyong, Dan Li, Hou, Tingjun
Publicado 2016

HawkRank: a new scoring function for protein–protein docking based on weighted energy terms

por Feng, Ting, Chen, Fu, Kang, Yu, Sun, Huiyong, Liu, Hui, Li, Dan, Zhu, Feng, Hou, Tingjun
Publicado 2017

The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction

por Li, Yuchen, Cong, Yalong, Feng, Guoqiang, Zhong, Susu, Zhang, John Z. H., Sun, Huiyong, Duan, Lili
Publicado 2018

Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy Computation

por Yu, Yang, Wang, Zhe, Wang, Lingling, Wang, Qinghua, Tang, Rongfan, Xiang, Sutong, Deng, Qirui, Hou, Tingjun, Sun, Huiyong
Publicado 2023

Uncovering the Kinetic Characteristics and Degradation Preference of PROTAC Systems with Advanced Theoretical Analyses

por Tang, Rongfan, Wang, Zhe, Xiang, Sutong, Wang, Lingling, Yu, Yang, Wang, Qinghua, Deng, Qirui, Hou, Tingjun, Sun, Huiyong
Publicado 2023

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

por Sun, Huiyong, Tian, Sheng, Zhou, Shunye, Li, Youyong, Li, Dan, Xu, Lei, Shen, Mingyun, Pan, Peichen, Hou, Tingjun
Publicado 2015

In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Selection Strategy in Selecting Virtual Screening Candidates

por Pan, Peichen, Sun, Huiyong, Liu, Hui, Li, Dan, Zhou, Wenfang, Kong, Xiaotian, Li, Youyong, Yu, Huidong, Hou, Tingjun
Publicado 2016

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

por Shang, Jun, Sun, Huiyong, Liu, Hui, Chen, Fu, Tian, Sheng, Pan, Peichen, Li, Dan, Kong, Dexin, Hou, Tingjun
Publicado 2017

How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study

por Kong, Xiaotian, Sun, Huiyong, Pan, Peichen, Li, Dan, Zhu, Feng, Chang, Shan, Xu, Lei, Li, Youyong, Hou, Tingjun
Publicado 2017

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein–RNA complexes

por Chen, Fu, Sun, Huiyong, Wang, Junmei, Zhu, Feng, Liu, Hui, Wang, Zhe, Lei, Tailong, Li, Youyong, Hou, Tingjun
Publicado 2018

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

por Zhou, Wenfang, Duan, Mojie, Fu, Weitao, Pang, Jinping, Tang, Qin, Sun, Huiyong, Xu, Lei, Chang, Shan, Li, Dan, Hou, Tingjun
Publicado 2018

Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays

por Shen, Mingyun, Tian, Sheng, Pan, Peichen, Sun, Huiyong, Li, Dan, Li, Youyong, Zhou, Hefeng, Li, Chuwen, Lee, Simon Ming-Yuen, Hou, Tingjun
Publicado 2015

Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I(1/2) Inhibitors by Stabilizing Unique DFG-Shifted Loop Conformation

por Pan, Peichen, Yu, Huidong, Liu, Qinglan, Kong, Xiaotian, Chen, Hu, Chen, Jiean, Liu, Qi, Li, Dan, Kang, Yu, Sun, Huiyong, Zhou, Wenfang, Tian, Sheng, Cui, Sunliang, Zhu, Feng, Li, Youyong, Huang, Yong, Hou, Tingjun
Publicado 2017