Clustering Bioactive Molecules in 3D Chemical Space with Unsupervised Deep Learning

no code implementations • 9 Feb 2019 • Chu Qin, Ying Tan, Shang Ying Chen, Xian Zeng, Xingxing Qi, Tian Jin, Huan Shi, Yiwei Wan, Yu Chen, Jingfeng Li, Weidong He, Yali Wang, Peng Zhang, Feng Zhu, Hongping Zhao, Yuyang Jiang, Yuzong Chen

We ex-plored the superior learning capability of deep autoencoders for unsupervised clustering of 1. 39 mil-lion bioactive molecules into band-clusters in a 3-dimensional latent chemical space.

Clustering Drug Discovery