Personal information

Computer aided drug design, Free energy calculation, Bioinformatics
China

Biography

An important challenge in modern medicinal chemistry is to develop and utilize various computational approaches to speed up drug discovery process. I primarily focuses on the development and application of state-of-art computational and theoretical techniques to investigate the structures, functions, and dynamics of important drug targets and design potential new drugs using computational approaches and chemical/biological experiments.
My research directions are summaried into the following parts:
(1) Development of structure-based virtual screening (SBVS) methodologies;
(2) Predictions of ADMET and drug-likeness;
(3) Discovery and design of small molecular inhibitors of important protein targets;
(4) Large-scale simulations of target-ligand recognition.

Activities

Employment (2)

Jiangsu University of Technology: Changzhou, Jiangsu, CN

2016-01-01 to present | Associate professor (Institute of Bioinformatics and Medical Engineering)
Employment
Source: Self-asserted source
Lei Xu

Zhejiang University: Hangzhou, Zhejiang, CN

2014-01-01 to 2015-12-31 (postdoctor)
Employment
Source: Self-asserted source
Lei Xu

Education and qualifications (1)

Soochow University: Suzhou, Jiangsu, CN

2010-09-01 to 2013-12-30 | Doctor
Education
Source: Self-asserted source
Lei Xu

Works (39)

Developing an Improved Cycle Architecture for AI-Based Generation of New Structures Aimed at Drug Discovery

Molecules
2024-03-27 | Journal article
Contributors: Chun Zhang; Liangxu Xie; Xiaohua Lu; Rongzhi Mao; Lei Xu; Xiaojun Xu
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Decision tree‐based identification of important molecular fragments for protein‐ligand binding

Chemical Biology & Drug Design
2024-01 | Journal article
Contributors: Baiyi Li; Yunsong Wang; Zuode Yin; Lei Xu; Liangxu Xie; Xiaojun Xu
Source: check_circle
Crossref

A generalized protein–ligand scoring framework with balanced scoring, docking, ranking and screening powers

Chemical Science
2023 | Journal article
Contributors: Chao Shen; Xujun Zhang; Chang-Yu Hsieh; Yafeng Deng; Dong Wang; Lei Xu; Jian Wu; Dan Li; Yu Kang; Tingjun Hou et al.
Source: check_circle
Crossref

In silico screening and computational evaluation of novel promising USP14 inhibitors targeting the palm–thumb pocket

Physical Chemistry Chemical Physics
2023 | Journal article
Contributors: Tianhao Wang; Jianbo Tong; Xing Zhang; Hao Luo; Lei Xu; Zhe Wang
Source: check_circle
Crossref

Application of Machine Learning Methods to Predict the Air Half-Lives of Persistent Organic Pollutants

Molecules
2023-11-07 | Journal article
Contributors: Ying Zhang; Liangxu Xie; Dawei Zhang; Xiaojun Xu; Lei Xu
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Identification of Potential JNK3 Inhibitors: A Combined Approach Using Molecular Docking and Deep Learning-Based Virtual Screening

Pharmaceuticals
2023-10-13 | Journal article
Contributors: Chenpeng Yao; Zheyuan Shen; Liteng Shen; Kailibinuer Kadier; Jingyi Zhao; Yu Guo; Lei Xu; Ji Cao; Xiaowu Dong; Bo Yang
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies

WIREs Computational Molecular Science
2023-03 | Journal article
Contributors: Gaoang Wang; Lei Xu; Haiyi Chen; Yifei Liu; Peichen Pan; Tingjun Hou
Source: check_circle
Crossref

Computational prediction of Lee retention indices of polycyclic aromatic hydrocarbons by using machine learning

Chemical Biology & Drug Design
2023-02 | Journal article
Contributors: Linkang Sun; Min Zhang; Liangxu Xie; Xiaojun Xu; Peng Xu; Lei Xu
Source: check_circle
Crossref

In silico prediction of boiling point, octanol–water partition coefficient, and retention time index of polycyclic aromatic hydrocarbons through machine learning

Chemical Biology & Drug Design
2023-01 | Journal article
Contributors: Linkang Sun; Min Zhang; Liangxu Xie; Qian Gao; Xiaojun Xu; Lei Xu
Source: check_circle
Crossref

Elucidation of Binding Features and Dissociation Pathways of Inhibitors and Modulators in SARS-CoV-2 Main Protease by Multiple Molecular Dynamics Simulations

Molecules
2022-10-12 | Journal article
Contributors: Lei Xu; Liangxu Xie; Dawei Zhang; Xiaojun Xu
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Crossref
grade
Preferred source (of 2)‎

Theoretical study of myriocin‐binding mechanism targeting serine palmitoyltransferase

Chemical Biology & Drug Design
2022-03 | Journal article
Contributors: Li Yu; Yingmin Jiang; Lei Xu; Jian Jin; Zejun Pei; Jingyu Zhu
Source: check_circle
Crossref

Discovery of highly potent and selective EGFRT790M/L858R TKIs against NSCLC based on molecular dynamic simulation

European Journal of Medicinal Chemistry
2022-01 | Journal article
Contributors: Tingting Yang; Wenjuan Zhang; Shengjie Cao; Shiyang Sun; Xu Cai; Lei Xu; Pengyun Li; Zhibing Zheng; Song Li
Source: check_circle
Crossref

Discovery of novel SecA inhibitors against “Candidatus Liberibacter asiaticus” through virtual screening and biological evaluation

Chemical Biology & Drug Design
2021-09 | Journal article
Contributors: Zhengfang Zhang; Quan Han; Xiongxing Mao; Jinhua Liu; Wei Wang; Dong Li; Feng Zhou; Yang Ke; Lei Xu; Liu Hu
Source: check_circle
Crossref

Integrated molecular modeling techniques to reveal selective mechanisms of inhibitors to PI3Kδ with marketed Idelalisib

Chemical Biology & Drug Design
2021-06 | Journal article
Contributors: Jingyu Zhu; Lei Jia; Yingmin Jiang; Qianqian Yu; Lei Xu; Yanfei Cai; Yun Chen; Huazhong Li; Huang Gang; Wenqing Liang et al.
Source: check_circle
Crossref

Recent Progress of Deep Learning in Drug Discovery

Current Pharmaceutical Design
2021-05 | Journal article
Contributors: Feng Wang; XiaoMin Diao; Shan Chang; Lei Xu
Source: check_circle
Crossref

Advances in L-Type Calcium Channel Structures, Functions and Molecular Modeling

Current Medicinal Chemistry
2021-03 | Journal article
Contributors: Lei Xu; Lilei Sun; Liangxu Xie; Shanzhi Mou; Dawei Zhang; Jingyu Zhu; Peng Xu
Source: check_circle
Crossref

Cover Image

Chemical Biology & Drug Design
2020-09 | Journal article
Contributors: Liangxu Xie; Lei Xu; Shan Chang; Xiaojun Xu; Li Meng
Source: check_circle
Crossref

Multitask deep networks with grid featurization achieve improved scoring performance for protein–ligand binding

Chemical Biology & Drug Design
2020-09 | Journal article
Contributors: Liangxu Xie; Lei Xu; Shan Chang; Xiaojun Xu; Li Meng
Source: check_circle
Crossref

Theoretical Studies on the Selectivity Mechanisms of Glycogen Synthase Kinase 3β (GSK3β) with Pyrazine ATP-competitive Inhibitors by 3DQSAR, Molecular Docking, Molecular Dynamics Simulation and Free Energy Calculations

Current Computer-Aided Drug Design
2020-01-06 | Journal article
Contributors: Jingyu Zhu; Yuanqing Wu; Lei Xu; Jian Jin
Source: check_circle
Crossref

Discovery of a novel phosphoinositide 3-kinase gamma (PI3Kγ) inhibitor against hematologic malignancies and theoretical studies on its PI3Kγ-specific binding mechanisms

RSC Advances
2019 | Journal article
Contributors: Jingyu Zhu; Ke Ke; Lei Xu; Jian Jin
Source: check_circle
Crossref

A HTRF based competitive binding assay for screening specific inhibitors of HIV-1 capsid assembly targeting the C-Terminal domain of capsid

Antiviral Research
2019-09 | Journal article
Contributors: Da-Wei Zhang; Rong-Hua Luo; Lei Xu; Liu-Meng Yang; Xiao-Shuang Xu; Gregory J. Bedwell; Alan N. Engelman; Yong-Tang Zheng; Shan Chang
Source: check_circle
Crossref

Discovery of novel natural compound inhibitors targeting estrogen receptor α by an integrated virtual screening strategy

Journal of Molecular Modeling
2019-09 | Journal article
Contributors: Enguang Yu; Yueping Xu; Yanbo Shi; Qiuyan Yu; Jie Liu; Lei Xu
Source: check_circle
Crossref

Insight into the selective mechanism of phosphoinositide 3‐kinase γ with benzothiazole and thiazolopiperidine γ‐specific inhibitors by in silico approaches

Chemical Biology & Drug Design
2019-05 | Journal article
Contributors: Jingyu Zhu; Kan Li; Lei Xu; Jian Jin
Source: check_circle
Crossref

Exploring the binding mechanisms of PDE5 with chromeno[2,3-c]pyrrol-9(2H)-one by theoretical approaches

RSC Advances
2018 | Journal article
Contributors: Xianfeng Huang; Peng Xu; Yijing Cao; Li Liu; Guoqiang Song; Lei Xu
Source: check_circle
Crossref

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

Genomics, Proteomics & Bioinformatics
2018-12-01 | Journal article
Contributors: Wenfang Zhou; Mojie Duan; Weitao Fu; Jinping Pang; Qin Tang; Huiyong Sun; Lei Xu; Shan Chang; Dan Li; Tingjun Hou
Source: check_circle
Crossref

Insight into tetrodotoxin blockade and resistance mechanisms of Nav1.2 sodium channel by theoretical approaches

Chemical Biology & Drug Design
2018-08 | Journal article
Contributors: Lei Xu; Dayu Li; Junjie Ding; Li Pan; Xiaoqin Ding
Source: check_circle
Crossref

Current developments of macrophage migration inhibitory factor (MIF) inhibitors

Drug Discovery Today
Journal article
Source: Self-asserted source
Lei Xu

Assessing the Performance of MM/PBSA and MM/GBSA Methods. 3. The Impact of Force Fields and Ligand Charge Models

Journal of Physical Chemistry B
Journal article
Source: Self-asserted source
Lei Xu

Binding mechanisms of 1,4-dihydropyridine derivatives to L-ytpe calcium channel Cav1.2: Molecular Modeling Study

Molecular Biosystems
Journal article
Source: Self-asserted source
Lei Xu

Discovery of novel inhibitors targeting macrophage migration inhibitory factor via structure-based virtual screening and bioassays

Journal of Medicinal Chemistry
Journal article
Source: Self-asserted source
Lei Xu

Exploring the Binding Mechanisms of MIF to CXCR2 by Theoretical Approaches

Physical Chemistry Chemical Physics
Journal article
Source: Self-asserted source
Lei Xu

Exploring the RNA-bound and RNA-free human Argonaute-2 by molecular dynamics simulation method

Chemical Biology & Drug Design
Journal article
Source: Self-asserted source
Lei Xu

Insight into tetrodotoxin blockade and resistance mechanisms of Nav1.2 sodium channel by theoretical approaches

Chemical Biology & Drug Design
Journal article
Source: Self-asserted source
Lei Xu

nraveling the conformational determinants of LARP7 and 7SK small nuclear RNA by theoretical approaches

Molecular Biosystems
Journal article
Source: Self-asserted source
Lei Xu

Recent advances on protein-protein docking

Current Drug Targets
Journal article
Source: Self-asserted source
Lei Xu

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches

Molecular Biosystems
Journal article
Source: Self-asserted source
Lei Xu

Structure−Activity Relationships and Anti-inflammatory Activities of N‑Carbamothioylformamide Analogues as MIF Tautomerase Inhibitors

Journal of Chemical Information and Modeling
Journal article
Source: Self-asserted source
Lei Xu

Theoretical Studies on the Selective Mechanisms of GSK3β and CDK2 by Molecular Dynamics Simulations and Free Energy Calculations

Chemical Biology & Drug Design
Journal article
Source: Self-asserted source
Lei Xu

Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations

Molecular Biosystems
Journal article
Source: Self-asserted source
Lei Xu