Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?

  • Shukai Gu
  • , Chao Shen
  • , Jiahui Yu
  • , Hong Zhao
  • , Huanxiang Liu
  • , Liwei Liu
  • , Rong Sheng
  • , Lei Xu
  • , Zhe Wang
  • , Tingjun Hou
  • , Yu Kang

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Fingerprint

Dive into the research topics of 'Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?'. Together they form a unique fingerprint.

Pharmacology, Toxicology and Pharmaceutical Science

Material Science

Chemical Engineering

Chemistry