Effective Surrogate Models for Docking Scores Prediction of Candidate Drug Molecules on SARS-CoV-2 Protein Targets.
Wenqi ShiMio MurakosoXiaoyan GuoLinxi XiongMatthew ChenMay D. WangPublished in: BIBM (2023)
Keyphrases
- drug design
- virtual screening
- chemical compounds
- drug discovery
- prediction accuracy
- physico chemical
- scoring function
- subcellular localization
- protein structure prediction
- contact map
- protein tertiary structure
- pharmaceutical industry
- protein secondary structure
- chemical reactions
- protein structure
- protein sequences
- prediction model