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Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening.

Lan YuXiao HeXiaomin FangLihang LiuJinfeng Liu
Published in: J. Chem. Inf. Model. (2023)
Keyphrases
  • deep learning
  • virtual screening
  • drug discovery
  • similarity searching
  • unsupervised learning
  • binding sites
  • real world
  • machine learning
  • similarity search
  • high throughput
  • data sets
  • pairwise
  • knowledge discovery