Enhancing the Predictive Power of Machine Learning Models through a Chemical Space Complementary DEL Screening Strategy
文献类型：期刊论文
| 作者 | Suo, Yanrui4,5; Qian, Xu3; Xiong, Zhaoping2; Liu, Xiaohong2; Wang, Chao4,5; Mu, Baiyang1,5; Wu, Xinyuan4,5; Lu, Weiwei5; Cui, Meiying3; Liu, Jiaxiang3 |
| 刊名 | JOURNAL OF MEDICINAL CHEMISTRY
 |
| 出版日期 | 2024-10-23 |
| 页码 | 12 |
| ISSN号 | 0022-2623 |
| DOI | 10.1021/acs.jmedchem.4c01416 |
| 通讯作者 | Zheng, Mingyue(myzheng@simm.ac.cn) ; Lu, Xiaojie(xjlu@simm.ac.cn) |
| 英文摘要 | DNA-encoded library (DEL) technology is an effective method for small molecule drug discovery, enabling high-throughput screening against target proteins. While DEL screening produces extensive data, it can reveal complex patterns not easily recognized by human analysis. Lead compounds from DEL screens often have higher molecular weights, posing challenges for drug development. This study refines traditional DELs by integrating alternative techniques like photocross-linking screening to enhance chemical diversity. Combining these methods improved predictive performance for small molecule identification models. Using this approach, we predicted active small molecules for BRD4 and p300, achieving hit rates of 26.7 and 35.7%. Notably, the identified compounds exhibit smaller molecular weights and better modification potential compared to traditional DEL molecules. This research demonstrates the synergy between DEL and AI technologies, enhancing drug discovery. |
| WOS关键词 | ENCODED LIBRARY TECHNOLOGY ; DISCOVERY ; SELECTION ; POTENT ; ENRICHMENT ; INHIBITOR ; LIGANDS ; DRUGS ; WDR5 |
| 资助项目 | National Natural Science Foundation of China[91953203] ; National Natural Science Foundation of China[92253305] ; National Natural Science Foundation of China[T2225002] ; National Natural Science Foundation of China[2022YFC3400504] ; National Key Research and Development Program of China |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:001340176300001 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/314047]  |
| 专题 | 新药研究国家重点实验室 |
| 通讯作者 | Zheng, Mingyue; Lu, Xiaojie |
| 作者单位 | 1.Shandong Second Med Univ, Weifang 261053, Peoples R China 2.Suzhou Alphama Biotechnol Co Ltd, Technol Dev Dept, Suzhou 215125, Peoples R China 3.Suzhou Alphama Biotechnol Co Ltd, DEL Dept, Suzhou 215125, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 5.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Suo, Yanrui,Qian, Xu,Xiong, Zhaoping,et al. Enhancing the Predictive Power of Machine Learning Models through a Chemical Space Complementary DEL Screening Strategy[J]. JOURNAL OF MEDICINAL CHEMISTRY,2024:12. |
| APA | Suo, Yanrui.,Qian, Xu.,Xiong, Zhaoping.,Liu, Xiaohong.,Wang, Chao.,...&Lu, Xiaojie.(2024).Enhancing the Predictive Power of Machine Learning Models through a Chemical Space Complementary DEL Screening Strategy.JOURNAL OF MEDICINAL CHEMISTRY,12. |
| MLA | Suo, Yanrui,et al."Enhancing the Predictive Power of Machine Learning Models through a Chemical Space Complementary DEL Screening Strategy".JOURNAL OF MEDICINAL CHEMISTRY (2024):12. |
入库方式： OAI收割
来源：上海药物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。