王凯丽
女 计算机应用系 讲师
个人简介：2023年于中南大学获得计算机科学与技术专业的博士学位，导师为李敏教授（国家杰青）。2019年于华中师范大学获得硕士学位，导师为赵蕴杰教授。自2023年加入东华大学计算机科学与技术学院担任讲师，具有计算机科学与物理学的双重教育背景。研究方向是生物信息学、计算生物学、人工智能，主要在做的是基于AI（大模型）的药物、靶标筛选以及药物分子生成的相关研究。近年来在Briefings in Bioinformatics、 Bioinformatics、IEEE JBHI等生物信息学和人工智能领域国外顶级期刊发表SCI文章7篇。
研究兴趣包括：
药物-靶标相互作用预测
药物-靶标复合物结构预测
药物分子生成与设计
蛋白质、RNA结合位点预测
蛋白质、RNA结构预测
** 开展的基于AI的相关研究聚焦当代生命科学与计算科学的热点问题，对标AlphaFold2工作的贡献，拟发表高质量的科研论文（Nature Communications、Nature Methods等）。同时，与国外知名专家和中南大学博士留学生有着密切的交流合作。欢迎有志于联合培养、出国交流以及发表高质量文章的学生与我联系。也欢迎有兴趣参与基于AI处理生物数据相关竞赛的本科生联系我。要求：诚实守信，熟悉深度学习模型，有较强的编程能力。
** 更多内容请详见个人主页: kailiwang1.github.io
Fig. 1. Architecture of drug-target binding affinity prediction model
Fig. 2. CGraphDTA captures the non-covalent interactions
Fig. 3. Drug screening and discovery
联系方式：
办公地址：松江校区1号学院楼253室
邮箱：kailiwang@dhu.edu.cn
讲授课程： 离散数学（2024春）
主要研究成果：
1. Kaili Wang, Min Li*. Fusion-Based Deep Learning Architecture for Detecting Drug-Target Binding Affinity Using Target Sequence and Structure [J]. IEEE Journal of Biomedical and Health Informatics,IEEE Journal of Biomedical and Health Informatics, 2023, 12(27): 6112-6120. (SCI 1区, JCR:Q1, Bioinformatics top,IF:7.7)
2. Kaili Wang, Renyi Zhou, Jing Tang, Min Li*.GraphscoreDTA: optimized graph neural network for protein-ligand binding affinity prediction [J]. Bioinformatics, 2023, 39(6): btad340. (SCI 2区, JCR:Q1, Bioinformatics top, IF:6.931)
3.Kaili Wang, Renyi Zhou, Yifan Wu, Min Li*. RLBind: a deep learning method to predict RNA–ligand binding sites [J]. Briefings in Bioinformatics, 2022, 24(1): bbac486. (SCI 1区, JCR:Q1, Bioinformatics top, IF:13.994)
4.Kaili Wang, Renyi Zhou, Yaohang Li, Min Li*. DeepDTAF: a deep learning method to predict protein–ligand binding affinity [J]. Briefings in Bioinformatics, 2021, 22(5): bbab072. (SCI 1区, JCR:Q1, Bioinformatics top, IF:13.994)
5. Kaili Wang, Yiren Jian, Huiwen Wang, Chen Zeng, Yunjie Zhao*. RBind: computational network method to predict RNA binding sites [J]. Bioinformatics, 2018, 18(34): 3131-3136. (SCI 1区, JCR:Q1, Bioinformatics top, IF:6.931)
6. Huiwen Wang, Kaili Wang, Zeyu Guan, Yiren Jian, Ya Jia, Fatah Kashanchi, Chen Zeng, Yunjie Zhao*.Computational study of non-catalytic T-loop pocket on CDK proteins for drug development [J].Chinese Physics B, 2017, 26(12): 128702.(SCI)
7. Zhangli Lu, Chuqi Lei, Kail Wang, Libo Qin, Jing Tang, Min Li*. DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms[J].2023, arXiv preprint arXiv:2312.15252, 2023.
8. Pir Masoom Shah, Kaili Wang and Min Li*. GraphVAE-DTA: Variation Graph Auto-Encoder for Drug-Target Binding Affinity Prediction and Novel Drugs Generation. RECOMB 2024, Under Review.
9. LeiSong, Huimin Zhu, Kaili Wang, Min Li*. LGGA-MPP: Local Geometry-guided Graph Attention for molecular property prediction [J]. Journal of Chemical Information and Modeling, 2023, Under Review.
10. Xiao Jia†, Xinliang Sun†,Kaili Wang, Jing Tang, Yaohang Li, Min Li*.Drug repositioning via graph contrastive learning [J]. IEEE Journal of Biomedical and Health Informatics, 2024, Major Revision.
†co-first authors *Corresponding author(s)
近期主持或参与的科研项目：
1. 项目题目: “基于深度学习的protein-ligand相互作用预测”
项目支持:中南大学研究生自主探索创新项目 (No.2020zzts144), 2 W
项目时间: 2019.12 –2020.12, 结题
角色: 主持
2.项目题目: “生物信息计算”
项目支持:国家杰出青年科学基金 (No.62225209), 400 W
项目时间: 2023.01~2027.12, 在研
角色: 参与
3. 项目题目: “高通量蛋白质组学计算的基础理论与算法”
项目支持:国家自然科学基金重点项目 (No.61832019), 281 W
项目时间: 2019.01 – 2023.12, 在研
4. 项目题目: “生物信息学”
项目支持:国家自然科学基金重点项目 (No.61622213), 130 W
项目时间: 2017.01 – 2019.12, 结题
角色: 参与
5. 项目题目: “直接耦合分析预测 RNA 空间结构核苷酸间相互作用研究”
项目支持:国家自然科学基金青年项目 (No.11704140), 25 W
项目时间: 2018.01 – 2020.12, 结题
角色: 参与
近几年的论著、专利：
1. 《生物信息学》教材
2. 《生物分子大数据分析》书籍
期刊审稿：Briefings in Bioinformatics, Bioinformatics, IEEE Journal of Biomedical and Health Informatics (JBHI), IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
Kaili Wang
Biography:
Dr. Kaili Wang join the Faculty of School of Computer Science and Technologyat Donghua University as a lecturer in 2023. She received the Ph.D degree from Min Li's Group at School of Computer Science and Engineering in Central South University in 2023. She received the master degree from Central China Normal University in 2019, the supervision is Prof. Yunjie Zhao. She has been engaged in teaching and research with a dual educational background in Computer Science and Physics. The researches include Bioinformatics, Computational Biology, Artificial Intelligence. The main focuses are drug screening, target screening, and drug molecule generation using AI (Large Language Model). In recent years, she has published 7 SCI papers in top international journals in the fields of Bioinformatics and Artificial Intelligence, including Briefings in Bioinformatics, Bioinformatics, and IEEE JBHI, etc.
Research Interests:
1. Drug-Target Interaction Prediction
2. Drug-Target Complex Conformation Prediction
3. Drug Generation and Design
4. Protein/RNA Binding Site Prediction
5. Protein/RNA Structure Prediction
Main Courses Taught: Discrete Mathematics (2024 spring)
Address: School of Computer Science and Technology
Academic Building 1, Room 253
Donghua University
2999 North Renmin Road
Songjiang, Shanghai 201620, China
Email:kailiwang@dhu.edu.cn