English Version

热点链接

资讯在线
  图书馆
网上办公
教务系统
书记校长信箱

Hypergraph based persistent cohomology (HPC) for molecular representation in drug design

主 讲 人 :刘祥    

活动时间:10月31日15时30分    

地      点 :zoom

讲座内容:

In this talk, i will discuss topological dataanalysis(TDA) and its application in drug design. Persistent homology, which isone of the most important tools in TDA, is used in identification,classification and analysis of biomolecular structure, flexibility, dynamics,and functions. Properties from persistent homology analysis are used asfeatures for learning models. Unlike previous biomolecular descriptors,topological features from TDA, provide a balance between structural complexityand data simplification. TDA-based learning models have consistently deliveredthe best results in various aspects of drug design, including protein-ligandbinding affinity prediction, solubility prediction, protein stability changeupon mutation prediction, toxicity prediction, solvation free energyprediction, partition coefficient and aqueous solubility, binding pocketdetection, and drug discovery. Further, I will discuss our recently-proposedweighted persistent hypergraph based machine learning model. Different from allprevious TDA-based models, we firstly use hypergraph to do the persistence.Then, we apply our weighted persistent hypergraph based machine learning modelto make the protein-ligand binding affinity prediction, one of the mostimportant tasks in drug design. We systematically test our model on threecommonly-used databases, including PDBbind-2007, PDBbind-2013 and PDBbind-2016.Our results, for all these databases, are better than all existing models withtraditional learning descriptors, as far as we know. This demonstrates thegreat power of our model in molecular data analysis and drug design.

主讲人先容:

刘祥硕士,金沙城娱乐官方平台拓扑与几何技术创新中心访问学者。于2017年获吉林大学工学学士学位,2017-2020年南开大学数学系硕士。2019年-2020在新加坡南洋理工大学交流访问。主要从事拓扑数据分析在制药方面的研究,第一个给出了生物分子的基于超图的拓扑描述。在超图的同调应用于生物制药上取得了许多优秀成果。

发布时间:2020-10-30 15:51:18

版权所有金沙城娱乐官方平台    冀ICP备18011017号-3  

冀公网安备 13010802000630号


地址:河北省石家庄市南二环东路20号 邮编:050024 
XML 地图 | Sitemap 地图