个人简介：王凯丽，研究生导师，国家青年科学基金项目获得者、上海市青年科技扬帆人才计划入选者。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。2019年于华中师范大学获得硕士学位，导师为赵蕴杰教授。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。共计在国际权威期刊Nature Communications、Bioinformatics、Briefings in Bioinformatics等发表多篇高影响因子的论文。担任IEEE BIBM等国际会议程序委员、中国生物工程学会计算生物学与生物信息专委会委员等。同时是多个国际会议及期刊审稿人。
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. 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）
主要学术论文成果：
[1] Lu Z, Song G, Zhu H, et al. DTIAM: a unified framework for predicting drug-target interactions, binding affinities and drug mechanisms[J]. Nature Communications, 2025, 16(1): 2548.
[2] LeiSong, HuiminZhu, Kaili Wang, Min Li*. LGGA-MPP: Local Geometry-guided Graph Attention for molecular property prediction[J]. Journal of Chemical Information and Modeling, 2024, 64(8): 3105-3113.
[3] Xiao Jia†, Xinliang Sun†,Kaili Wang, Min Li*. DRGCL: Drug repositioning via semantic-enriched graph contrastive learning[J]. IEEE Journal of Biomedical and Health Informatics, 2024, doi: 10.1109/JBHI.2024.3372527.
[4] Kaili Wang, Min Li*. Fusion-Based Deep Learning Architecture for Detecting Drug-Target Binding Affinity Using Target and Drug Sequence and Structure[J]. IEEE Journal of Biomedical and Health Informatics, 2023, 12(27): 6112-6120.
[5]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.
[6] Kaili Wang, Renyi Zhou, Yifan Wu, Min Li*. RLBind: a deep learning method to predict RNA-ligand binding sites[J]. Briefings in Bioinformatics, 2023, 24(1): bbac486.
[7] Lu Z, Lei C, Wang K, et al. DTIAM: A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms[J]. arXiv preprint arXiv:2312.15252, 2023.
[8] 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.
[9] 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.
[10] 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.
†co-first authors *Corresponding author(s)
近期主持或参与的科研项目：
[1] 项目题目: “多尺度动态结构驱动的药物-靶标结合亲和力预测研究”
项目支持:国家青年科学基金项目(No.62402099)
项目时间: 2025.01 –2027.12, 在研
角色: 主持
[2] 项目题目: “基于多模态特征选择机制的药物-靶标亲和力预测研究”
项目支持:上海市青年科技英才扬帆计划(No.24YF2701500)
项目时间: 2024.12 –2027.11, 在研
角色: 主持
[3] 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)
项目时间: 2023.01~2027.12, 在研
角色: 参与
[4] 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)
项目时间: 2019.01 – 2023.12, 结题
Kaili Wang
Dr. Kaili Wang, graduate research supervisor, Recipient of the National Youth Science Foundation Project, and Shanghai Youth Science and Technology Sailing Program Honoree. 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 researches include Bioinformatics, Computational Biology, Artificial Intelligence. The main focuses are drug screening, target screening, and drug molecule generation using AI (Large Language Model). Dr. Wang has published multiple high-impact papers in internationally renowned journals such as Nature Communications, Bioinformatics, and Briefings in Bioinformatics. She serves as a program committee member for international conferences including IEEE BIBM and is a committee member of the Computational Biology and Bioinformatics Professional Committee under the Chinese Society of Biotechnology. Additionally, she acts as the reviewers for multiple international conferences and journals.