CCS (Collision Cross-Section) prediction of small molecule compounds by machine learning
Date:
I participated this project when I worked in Zhu lab in IRCBC during 2016 to 2018. At the beginning, I cooperated with another colleague (Zhiwei Zhou) and my main contribution was 2 user-friendly web server (MetCCS and LipidCCS) about CCS prediction and database search. In the last period of this project, I was one of the main contributors of the machine-learning-based prediction algorithm (Nat Commun, 2020). I also designed the logo for LipidCCS and MetCCS website.
Fig. project2: the logo of LipidCCS predictor website
github: