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

Shukai GuChao ShenJiahui YuHong ZhaoHuanxiang LiuLiwei LiuRong ShengLei XuZhe WangTingjun HouYu Kang
Published in: Briefings Bioinform. (2023)
Keyphrases
  • machine learning
  • molecular dynamics simulations
  • molecular dynamics
  • drug design
  • data mining
  • dna binding