Protein-ligand docking using FFT based sampling: D3R case study.
Dzmitry PadhornyDavid R. HallHanieh MirzaeiArtem B. MamonovMohammad MoghadasiAndrey AlekseenkoDmitri BeglovDima KozakovPublished in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
- case study
- ligand docking
- protein structure
- fourier transform
- random sampling
- monte carlo
- protein sequences
- amino acids
- sample size
- row column
- fourier domain
- floating point
- fourier transformation
- protein folding
- real world
- frequency domain
- protein structure prediction
- mass spectrometry
- protein interaction networks
- mass spectra
- sampling algorithm
- molecular structures
- sequence alignment
- tandem mass spectra
- lessons learned