Learn molecular representations from large-scale unlabeled molecules for drug discovery.
Pengyong LiJun WangYixuan QiaoHao ChenYihuan YuXiaojun YaoPeng GaoGuotong XieSen SongPublished in: CoRR (2020)
Keyphrases
- drug discovery
- virtual screening
- chemical compounds
- pharmaceutical industry
- drug design
- similarity searching
- early stage
- biological systems
- quantitative structure activity
- high throughput
- scientific data
- binding sites
- data mining tools
- systems biology
- real world
- discovery process
- information retrieval
- knowledge discovery
- database systems
- machine learning
- similarity search
- supervised learning
- data mining