陈凯先主要从事药物化学和创新药物研究。他长期致力于药物构效关系和生物活性小分子化合物结构预测的研究，并与其研究团队一起提出和改进了多种计算机辅助药物设计的方法和技术，包括分子疏水作用力场和药物构像研究的方法、药效基团搜寻方法、利用计算机构建具有结构多样性的分子库和模拟筛选的方法等，并应用于多种药物与生物大分子相互作用的分子模拟和理论研究。他积极开展基于药物与受体三维结构的药物设计研究，其中一些药物设计研究工作得到验证，发现了多种有望发展成新药的化合物。这些创新的研究工作促进了有机化学、生命科学和计算机科学的跨学科研究，受到国内外学术界的良好评价。
药物构效关系研究、药物分子设计、药物先导化合物的发现和优化、药物作用机制的理论计算和分子模拟研究
2006.12-2010.12 863，化合物药代动力学及毒性预测技术，承担人
2012.1-2015.12 重大专项，抗肿瘤药物早期成药性评价，项目参加者
2012.1-2015.12 863，靶标发现和药物分子设计关键技术发展和软件产品研发，参加者
1. Jianlong Peng, Jing Lu, Qiancheng Shen, Mingyue Zheng*, Xiaomin Luo*, Weiliang Zhu, Hualiang Jiang, Kaixian Chen, In Silico Site of Metabolism (SOM) Prediction for Human UGT Catalyzed Reactions, Bioinformatics, 2014, 30, 398-405.
2. Jing Lu1, Jianlong Peng1, Jinan Wang, Qiancheng Shen, Yi Bi, Likun Gong, Mingyue Zheng*, Xiaomin Luo*, Weiliang Zhu, Hualiang Jiang, Kaixian Chen, Estimation of Acute Oral Toxicity in Rat Using Local Lazy Learning, J. Cheminf., 2014, 6:26.
3. Ying-tao LIU, Yi LI, Zi-fu HUANG1, Zhi-jian XU, Zhuo YANG, Zhu-xi CHEN, Kai-xian CHEN, Ji-ye SHI, Wei-liang ZHU, Multi-algorithm and multi-model based drug target prediction and web server, Acta Pharmacologica Sinica, 2014, 35, 419
4. Yuan-yuan WANG, Li LI, Tian-tian CHEN, Wu-yan CHEN, Ye-chun XU, Microsecond molecular dynamics simulation of A 42 and identification of a novel dual inhibitor of A 42 aggregation and BACE1 activity, Acta Pharmacologica Sinica, 2013, 1-8, doi: 10.1038/aps.2013.55
5. ZENG Peng, ZHANG Yong, PAN Chen, JIA Qi, GUO Fu-jiang, ZHU Wei-liang, LI Yi-ming, CHEN Kai-xian, Phenolic constituents from Lysimachia patungensis, Acta Pharmaceutica Sinica, 2013, 48(3), 377-382
6. Xian Liu, Qiancheng Shen, Jing Li, Shanshan Li, Cheng Luo, Weiliang Zhu, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM), Protein & Peptide Letters, 2013, 20, 279-289
7. Yuan Xu, Xian Liu, Shanshan Li, Nannan Zhou, Likun Gong, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, Kaixian Chen, Combinatorial Pharmacophore Modeling of Organic Cation Transporter 2 (OCT2) Inhibitors: Insights into Multiple Inhibitory Mechanisms, Mol. Pharmaceutics, 2013, 10, 4611-4619
8. Xing Xu, Yin Lu, Lili Chen, Jing Chen, Xiaomin Luo, Xu Shen, Identification of 15d-PGJ2 as an antagonist of farnesoid X receptor: Molecular modeling with biological evaluation, Steroids, 2013, 78, 813-822
9. Jing Li, Xian Liu, Shanshan Li, Yulan Wang, Nannan Zhou, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Hualiang Jiang, Kaixian Chen, Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening, Int. J. Mol. Sci., 2013, 14, 22845-22856
10. Bo Li, Gaihong Wang, Mu Yang, Zhijian Xu, Bubing Zeng, Heyao Wang, Jingshan Shen, Kaixian Chen, Weiliang Zhu, Overman rearrangement and PomeranzeFritsch reaction for the synthesis of benzoazepinoisoquinolones to discover novel antitumor agents, European Journal of Medicinal Chemistry, 2013, 70, 677-684
