Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery.

Zheng Xu Sheng Wang Feiyun Zhu Junzhou Huang

Published in: BCB (2017)

Keyphrases

drug discovery
virtual screening
chemical compounds
drug design
early stage
pharmaceutical industry
scientific data
quantitative structure activity
semi supervised
discovery process
data sets
data mining
supervised learning
biological systems
data mining tools